Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 900,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.528169
Epoch 2
Validation auc = 0.605634
Epoch 3
Validation auc = 0.625822
Epoch 4
Loss = 9.4056e-01, PNorm = 1.4303, GNorm = 22.0848, lr_0 = 6.5000e-04
Validation auc = 0.636620
Epoch 5
Validation auc = 0.635211
Epoch 6
Validation auc = 0.627230
Epoch 7
Validation auc = 0.608451
Epoch 8
Validation auc = 0.545540
Epoch 9
Loss = 7.1977e-01, PNorm = 1.4307, GNorm = 26.2779, lr_0 = 9.9743e-04
Validation auc = 0.529108
Epoch 10
Validation auc = 0.571831
Epoch 11
Validation auc = 0.607512
Epoch 12
Validation auc = 0.632394
Epoch 13
Validation auc = 0.638967
Epoch 14
Loss = 8.7430e-01, PNorm = 1.4340, GNorm = 9.2496, lr_0 = 9.8890e-04
Validation auc = 0.637089
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.626291
Epoch 17
Validation auc = 0.614554
Epoch 18
Validation auc = 0.613146
Epoch 19
Loss = 7.6802e-01, PNorm = 1.4366, GNorm = 3.4015, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.644131
Epoch 21
Validation auc = 0.646479
Epoch 22
Validation auc = 0.645540
Epoch 23
Validation auc = 0.644131
Epoch 24
Loss = 6.2216e-01, PNorm = 1.4409, GNorm = 3.6027, lr_0 = 9.7207e-04
Validation auc = 0.633803
Epoch 25
Validation auc = 0.630986
Epoch 26
Validation auc = 0.636150
Epoch 27
Validation auc = 0.646948
Epoch 28
Validation auc = 0.642254
Epoch 29
Loss = 6.8867e-01, PNorm = 1.4482, GNorm = 8.7239, lr_0 = 9.6376e-04
Validation auc = 0.642254
Epoch 30
Validation auc = 0.641784
Epoch 31
Validation auc = 0.641315
Epoch 32
Validation auc = 0.638498
Epoch 33
Validation auc = 0.634272
Epoch 34
Loss = 6.0594e-01, PNorm = 1.4573, GNorm = 2.8582, lr_0 = 9.5552e-04
Validation auc = 0.643192
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.648357
Epoch 37
Validation auc = 0.648357
Epoch 38
Validation auc = 0.643662
Epoch 39
Loss = 6.2159e-01, PNorm = 1.4679, GNorm = 7.2957, lr_0 = 9.4735e-04
Validation auc = 0.637559
Epoch 40
Validation auc = 0.645540
Epoch 41
Validation auc = 0.651643
Epoch 42
Validation auc = 0.649765
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 5.8461e-01, PNorm = 1.4795, GNorm = 4.5868, lr_0 = 9.3925e-04
Validation auc = 0.649765
Epoch 45
Validation auc = 0.651174
Epoch 46
Validation auc = 0.652582
Epoch 47
Validation auc = 0.654930
Epoch 48
Validation auc = 0.657746
Epoch 49
Loss = 7.1284e-01, PNorm = 1.4917, GNorm = 4.0948, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.651643
Epoch 51
Validation auc = 0.652582
Epoch 52
Validation auc = 0.654930
Epoch 53
Validation auc = 0.659624
Epoch 54
Loss = 6.8887e-01, PNorm = 1.5050, GNorm = 2.3852, lr_0 = 9.2326e-04
Validation auc = 0.662441
Epoch 55
Validation auc = 0.661033
Epoch 56
Validation auc = 0.658216
Epoch 57
Validation auc = 0.652582
Epoch 58
Validation auc = 0.641784
Epoch 59
Loss = 7.0062e-01, PNorm = 1.5194, GNorm = 2.8062, lr_0 = 9.1537e-04
Validation auc = 0.641784
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.640376
Epoch 62
Validation auc = 0.646009
Epoch 63
Validation auc = 0.646948
Epoch 64
Loss = 6.3910e-01, PNorm = 1.5342, GNorm = 21.4910, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.638967
Epoch 66
Validation auc = 0.625822
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 6.1615e-01, PNorm = 1.5511, GNorm = 6.3125, lr_0 = 8.9978e-04
Validation auc = 0.643662
Epoch 70
Validation auc = 0.645540
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.642723
Epoch 73
Validation auc = 0.636620
Epoch 74
Loss = 5.6460e-01, PNorm = 1.5700, GNorm = 9.0728, lr_0 = 8.9209e-04
Validation auc = 0.635681
Epoch 75
Validation auc = 0.633333
Epoch 76
Validation auc = 0.624883
Epoch 77
Validation auc = 0.617840
Epoch 78
Validation auc = 0.633333
Epoch 79
Loss = 5.7754e-01, PNorm = 1.5863, GNorm = 6.1384, lr_0 = 8.8447e-04
Validation auc = 0.640845
Epoch 80
Validation auc = 0.641784
Epoch 81
Validation auc = 0.636620
Epoch 82
Validation auc = 0.629577
Epoch 83
Validation auc = 0.617840
Epoch 84
Loss = 5.9720e-01, PNorm = 1.6029, GNorm = 4.3477, lr_0 = 8.7691e-04
Validation auc = 0.615962
Epoch 85
Validation auc = 0.623944
Epoch 86
Validation auc = 0.627700
Epoch 87
Validation auc = 0.629108
Epoch 88
Validation auc = 0.626291
Epoch 89
Loss = 5.7503e-01, PNorm = 1.6173, GNorm = 2.5232, lr_0 = 8.6941e-04
Validation auc = 0.621596
Epoch 90
Validation auc = 0.613615
Epoch 91
Validation auc = 0.617840
Epoch 92
Validation auc = 0.626761
Epoch 93
Validation auc = 0.631455
Epoch 94
Loss = 4.8822e-01, PNorm = 1.6306, GNorm = 2.0238, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.638028
Epoch 96
Validation auc = 0.635681
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.644601
Epoch 99
Loss = 6.1321e-01, PNorm = 1.6451, GNorm = 11.1548, lr_0 = 8.5461e-04
Validation auc = 0.646009
Epoch 100
Validation auc = 0.646479
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.648357
Epoch 103
Validation auc = 0.643192
Epoch 104
Loss = 5.5898e-01, PNorm = 1.6597, GNorm = 2.4239, lr_0 = 8.4730e-04
Validation auc = 0.632864
Epoch 105
Validation auc = 0.635211
Epoch 106
Validation auc = 0.641315
Epoch 107
Validation auc = 0.646009
Epoch 108
Validation auc = 0.644601
Epoch 109
Loss = 5.5825e-01, PNorm = 1.6789, GNorm = 5.0277, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.626291
Epoch 112
Validation auc = 0.619249
Epoch 113
Validation auc = 0.628169
Epoch 114
Loss = 6.5484e-01, PNorm = 1.6966, GNorm = 9.0796, lr_0 = 8.3288e-04
Validation auc = 0.631925
Epoch 115
Validation auc = 0.628169
Epoch 116
Validation auc = 0.628638
Epoch 117
Validation auc = 0.628638
Epoch 118
Validation auc = 0.627700
Epoch 119
Loss = 5.1032e-01, PNorm = 1.7128, GNorm = 1.8174, lr_0 = 8.2576e-04
Validation auc = 0.627700
Epoch 120
Validation auc = 0.632864
Epoch 121
Validation auc = 0.636620
Epoch 122
Validation auc = 0.638028
Epoch 123
Validation auc = 0.634272
Epoch 124
Loss = 5.9140e-01, PNorm = 1.7304, GNorm = 6.1083, lr_0 = 8.1870e-04
Validation auc = 0.635681
Epoch 125
Validation auc = 0.639906
Epoch 126
Validation auc = 0.638967
Epoch 127
Validation auc = 0.636620
Epoch 128
Validation auc = 0.640845
Epoch 129
Loss = 5.2503e-01, PNorm = 1.7502, GNorm = 3.1892, lr_0 = 8.1170e-04
Validation auc = 0.639437
Epoch 130
Validation auc = 0.636620
Epoch 131
Validation auc = 0.632864
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.634272
Epoch 134
Loss = 5.0207e-01, PNorm = 1.7677, GNorm = 2.7749, lr_0 = 8.0476e-04
Validation auc = 0.638498
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.633803
Epoch 137
Validation auc = 0.633333
Epoch 138
Validation auc = 0.632394
Epoch 139
Loss = 4.4841e-01, PNorm = 1.7850, GNorm = 2.1570, lr_0 = 7.9788e-04
Validation auc = 0.630516
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623474
Epoch 142
Validation auc = 0.617371
Epoch 143
Validation auc = 0.620657
Epoch 144
Loss = 5.3854e-01, PNorm = 1.8003, GNorm = 6.7811, lr_0 = 7.9106e-04
Validation auc = 0.620188
Epoch 145
Validation auc = 0.619249
Epoch 146
Validation auc = 0.621127
Epoch 147
Validation auc = 0.621596
Epoch 148
Validation auc = 0.617840
Epoch 149
Loss = 4.9137e-01, PNorm = 1.8175, GNorm = 8.8740, lr_0 = 7.8430e-04
Validation auc = 0.620188
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.619718
Epoch 152
Validation auc = 0.623005
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.4145e-01, PNorm = 1.8350, GNorm = 5.5883, lr_0 = 7.7759e-04
Validation auc = 0.624883
Epoch 155
Validation auc = 0.627230
Epoch 156
Validation auc = 0.630516
Epoch 157
Validation auc = 0.632394
Epoch 158
Validation auc = 0.628638
Epoch 159
Loss = 5.2257e-01, PNorm = 1.8506, GNorm = 8.2009, lr_0 = 7.7095e-04
Validation auc = 0.622535
Epoch 160
Validation auc = 0.624883
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.631455
Epoch 163
Validation auc = 0.630986
Epoch 164
Loss = 5.4157e-01, PNorm = 1.8664, GNorm = 4.8389, lr_0 = 7.6436e-04
Validation auc = 0.629108
Epoch 165
Validation auc = 0.625822
Epoch 166
Validation auc = 0.629577
Epoch 167
Validation auc = 0.635681
Epoch 168
Validation auc = 0.639906
Epoch 169
Loss = 4.5079e-01, PNorm = 1.8834, GNorm = 7.1703, lr_0 = 7.5782e-04
Validation auc = 0.639437
Epoch 170
Validation auc = 0.628169
Epoch 171
Validation auc = 0.626761
Epoch 172
Validation auc = 0.625822
Epoch 173
Validation auc = 0.630047
Epoch 174
Loss = 5.4660e-01, PNorm = 1.9005, GNorm = 4.0945, lr_0 = 7.5134e-04
Validation auc = 0.632864
Epoch 175
Validation auc = 0.634272
Epoch 176
Validation auc = 0.634742
Epoch 177
Validation auc = 0.630516
Epoch 178
Validation auc = 0.623944
Epoch 179
Loss = 5.8416e-01, PNorm = 1.9165, GNorm = 2.6098, lr_0 = 7.4492e-04
Validation auc = 0.622066
Epoch 180
Validation auc = 0.619718
Epoch 181
Validation auc = 0.618779
Epoch 182
Validation auc = 0.617371
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.8244e-01, PNorm = 1.9329, GNorm = 13.2064, lr_0 = 7.3855e-04
Validation auc = 0.615023
Epoch 185
Validation auc = 0.615493
Epoch 186
Validation auc = 0.618779
Epoch 187
Validation auc = 0.615962
Epoch 188
Validation auc = 0.612676
Epoch 189
Loss = 5.5662e-01, PNorm = 1.9498, GNorm = 4.3900, lr_0 = 7.3224e-04
Validation auc = 0.606573
Epoch 190
Validation auc = 0.609390
Epoch 191
Validation auc = 0.610329
Epoch 192
Validation auc = 0.615962
Epoch 193
Validation auc = 0.618779
Epoch 194
Loss = 4.8580e-01, PNorm = 1.9647, GNorm = 2.0264, lr_0 = 7.2598e-04
Validation auc = 0.618779
Epoch 195
Validation auc = 0.618779
Epoch 196
Validation auc = 0.615023
Epoch 197
Validation auc = 0.616432
Epoch 198
Validation auc = 0.618779
Epoch 199
Loss = 4.8296e-01, PNorm = 1.9782, GNorm = 3.1841, lr_0 = 7.1977e-04
Validation auc = 0.620657
Epoch 200
Validation auc = 0.621596
Epoch 201
Validation auc = 0.618779
Epoch 202
Validation auc = 0.614085
Epoch 203
Validation auc = 0.607042
Epoch 204
Loss = 5.2158e-01, PNorm = 1.9923, GNorm = 8.6760, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.630047
Epoch 206
Validation auc = 0.632394
Epoch 207
Validation auc = 0.623474
Epoch 208
Validation auc = 0.615962
Epoch 209
Loss = 4.9721e-01, PNorm = 2.0060, GNorm = 3.2452, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.620657
Epoch 211
Validation auc = 0.618779
Epoch 212
Validation auc = 0.615023
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0016e-01, PNorm = 2.0203, GNorm = 2.0679, lr_0 = 7.0147e-04
Validation auc = 0.605634
Epoch 215
Validation auc = 0.615493
Epoch 216
Validation auc = 0.617371
Epoch 217
Validation auc = 0.617840
Epoch 218
Validation auc = 0.617371
Epoch 219
Loss = 4.9890e-01, PNorm = 2.0342, GNorm = 4.3782, lr_0 = 6.9548e-04
Validation auc = 0.614554
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.616432
Epoch 222
Validation auc = 0.616432
Epoch 223
Validation auc = 0.610329
Epoch 224
Loss = 4.8757e-01, PNorm = 2.0487, GNorm = 3.7888, lr_0 = 6.8953e-04
Validation auc = 0.608920
Epoch 225
Validation auc = 0.614554
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 5.0011e-01, PNorm = 2.0627, GNorm = 2.6757, lr_0 = 6.8364e-04
Validation auc = 0.615493
Epoch 230
Validation auc = 0.616901
Epoch 231
Validation auc = 0.616432
Epoch 232
Validation auc = 0.616901
Epoch 233
Validation auc = 0.616432
Epoch 234
Loss = 4.4191e-01, PNorm = 2.0777, GNorm = 2.5499, lr_0 = 6.7779e-04
Validation auc = 0.615023
Epoch 235
Validation auc = 0.615023
Epoch 236
Validation auc = 0.617371
Epoch 237
Validation auc = 0.618310
Epoch 238
Validation auc = 0.612676
Epoch 239
Loss = 4.7230e-01, PNorm = 2.0914, GNorm = 7.2927, lr_0 = 6.7200e-04
Validation auc = 0.608451
Epoch 240
Validation auc = 0.603286
Epoch 241
Validation auc = 0.609859
Epoch 242
Validation auc = 0.616432
Epoch 243
Validation auc = 0.623474
Epoch 244
Loss = 5.1483e-01, PNorm = 2.1072, GNorm = 9.7890, lr_0 = 6.6625e-04
Validation auc = 0.615023
Epoch 245
Validation auc = 0.598122
Epoch 246
Validation auc = 0.582160
Epoch 247
Validation auc = 0.586385
Epoch 248
Validation auc = 0.599061
Epoch 249
Loss = 4.8175e-01, PNorm = 2.1238, GNorm = 6.5962, lr_0 = 6.6056e-04
Validation auc = 0.613615
Epoch 250
Validation auc = 0.619249
Epoch 251
Validation auc = 0.615962
Epoch 252
Validation auc = 0.608451
Epoch 253
Validation auc = 0.589671
Epoch 254
Loss = 3.9802e-01, PNorm = 2.1385, GNorm = 3.5562, lr_0 = 6.5491e-04
Validation auc = 0.584507
Epoch 255
Validation auc = 0.587324
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.617840
Epoch 258
Validation auc = 0.621596
Epoch 259
Loss = 5.4380e-01, PNorm = 2.1560, GNorm = 2.1957, lr_0 = 6.4931e-04
Validation auc = 0.617840
Epoch 260
Validation auc = 0.613615
Epoch 261
Validation auc = 0.600000
Epoch 262
Validation auc = 0.596714
Epoch 263
Validation auc = 0.617840
Epoch 264
Loss = 5.0512e-01, PNorm = 2.1711, GNorm = 6.9123, lr_0 = 6.4376e-04
Validation auc = 0.628638
Epoch 265
Validation auc = 0.629577
Epoch 266
Validation auc = 0.625352
Epoch 267
Validation auc = 0.616432
Epoch 268
Validation auc = 0.608451
Epoch 269
Loss = 4.6812e-01, PNorm = 2.1849, GNorm = 17.5003, lr_0 = 6.3826e-04
Validation auc = 0.608920
Epoch 270
Validation auc = 0.617371
Epoch 271
Validation auc = 0.623005
Epoch 272
Validation auc = 0.623005
Epoch 273
Validation auc = 0.621596
Epoch 274
Loss = 4.3524e-01, PNorm = 2.1980, GNorm = 4.0883, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.608920
Epoch 276
Validation auc = 0.607981
Epoch 277
Validation auc = 0.615962
Epoch 278
Validation auc = 0.620657
Epoch 279
Loss = 4.5031e-01, PNorm = 2.2100, GNorm = 11.3446, lr_0 = 6.2739e-04
Validation auc = 0.621596
Epoch 280
Validation auc = 0.618310
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.607512
Epoch 283
Validation auc = 0.600469
Epoch 284
Loss = 5.0509e-01, PNorm = 2.2226, GNorm = 2.2394, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.607042
Epoch 286
Validation auc = 0.605634
Epoch 287
Validation auc = 0.605634
Epoch 288
Validation auc = 0.605164
Epoch 289
Loss = 4.3605e-01, PNorm = 2.2369, GNorm = 4.5856, lr_0 = 6.1671e-04
Validation auc = 0.606103
Epoch 290
Validation auc = 0.599061
Epoch 291
Validation auc = 0.594366
Epoch 292
Validation auc = 0.593427
Epoch 293
Validation auc = 0.592488
Epoch 294
Loss = 4.4008e-01, PNorm = 2.2503, GNorm = 7.2846, lr_0 = 6.1144e-04
Validation auc = 0.594366
Epoch 295
Validation auc = 0.594836
Epoch 296
Validation auc = 0.598592
Epoch 297
Validation auc = 0.602817
Epoch 298
Validation auc = 0.603756
Epoch 299
Loss = 4.7486e-01, PNorm = 2.2652, GNorm = 6.6148, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.662441 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.757977
Ensemble test auc = 0.757977
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.444131
Epoch 1
Validation auc = 0.518779
Epoch 2
Validation auc = 0.587793
Epoch 3
Validation auc = 0.615962
Epoch 4
Loss = 9.3629e-01, PNorm = 1.4292, GNorm = 18.3023, lr_0 = 6.5000e-04
Validation auc = 0.624883
Epoch 5
Validation auc = 0.622535
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.597653
Epoch 9
Loss = 8.1002e-01, PNorm = 1.4291, GNorm = 13.6560, lr_0 = 9.9743e-04
Validation auc = 0.615962
Epoch 10
Validation auc = 0.633803
Epoch 11
Validation auc = 0.639906
Epoch 12
Validation auc = 0.643192
Epoch 13
Validation auc = 0.646479
Epoch 14
Loss = 7.1090e-01, PNorm = 1.4301, GNorm = 3.1813, lr_0 = 9.8890e-04
Validation auc = 0.641315
Epoch 15
Validation auc = 0.618779
Epoch 16
Validation auc = 0.640376
Epoch 17
Validation auc = 0.652113
Epoch 18
Validation auc = 0.656808
Epoch 19
Loss = 7.6620e-01, PNorm = 1.4320, GNorm = 3.8707, lr_0 = 9.8045e-04
Validation auc = 0.658685
Epoch 20
Validation auc = 0.657746
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.647887
Epoch 23
Validation auc = 0.659624
Epoch 24
Loss = 6.5373e-01, PNorm = 1.4350, GNorm = 11.0248, lr_0 = 9.7207e-04
Validation auc = 0.661033
Epoch 25
Validation auc = 0.662441
Epoch 26
Validation auc = 0.663380
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.662911
Epoch 29
Loss = 7.2590e-01, PNorm = 1.4405, GNorm = 5.3949, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.669014
Epoch 31
Validation auc = 0.665728
Epoch 32
Validation auc = 0.649765
Epoch 33
Validation auc = 0.657277
Epoch 34
Loss = 6.9292e-01, PNorm = 1.4499, GNorm = 7.8174, lr_0 = 9.5552e-04
Validation auc = 0.661502
Epoch 35
Validation auc = 0.664319
Epoch 36
Validation auc = 0.663380
Epoch 37
Validation auc = 0.664319
Epoch 38
Validation auc = 0.656338
Epoch 39
Loss = 6.2026e-01, PNorm = 1.4601, GNorm = 4.3091, lr_0 = 9.4735e-04
Validation auc = 0.658685
Epoch 40
Validation auc = 0.665258
Epoch 41
Validation auc = 0.665728
Epoch 42
Validation auc = 0.668075
Epoch 43
Validation auc = 0.671362
Epoch 44
Loss = 6.5103e-01, PNorm = 1.4716, GNorm = 11.2650, lr_0 = 9.3925e-04
Validation auc = 0.673709
Epoch 45
Validation auc = 0.677934
Epoch 46
Validation auc = 0.669484
Epoch 47
Validation auc = 0.667136
Epoch 48
Validation auc = 0.671362
Epoch 49
Loss = 6.7881e-01, PNorm = 1.4859, GNorm = 3.9551, lr_0 = 9.3122e-04
Validation auc = 0.670892
Epoch 50
Validation auc = 0.655399
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 7.2866e-01, PNorm = 1.5017, GNorm = 3.7566, lr_0 = 9.2326e-04
Validation auc = 0.656338
Epoch 55
Validation auc = 0.656808
Epoch 56
Validation auc = 0.649765
Epoch 57
Validation auc = 0.643662
Epoch 58
Validation auc = 0.640845
Epoch 59
Loss = 6.4224e-01, PNorm = 1.5157, GNorm = 4.2897, lr_0 = 9.1537e-04
Validation auc = 0.643192
Epoch 60
Validation auc = 0.649296
Epoch 61
Validation auc = 0.650235
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.647887
Epoch 64
Loss = 5.7453e-01, PNorm = 1.5297, GNorm = 6.1798, lr_0 = 9.0754e-04
Validation auc = 0.636620
Epoch 65
Validation auc = 0.630986
Epoch 66
Validation auc = 0.630986
Epoch 67
Validation auc = 0.637089
Epoch 68
Validation auc = 0.641315
Epoch 69
Loss = 6.5169e-01, PNorm = 1.5434, GNorm = 3.2834, lr_0 = 8.9978e-04
Validation auc = 0.641315
Epoch 70
Validation auc = 0.641784
Epoch 71
Validation auc = 0.644601
Epoch 72
Validation auc = 0.647418
Epoch 73
Validation auc = 0.650704
Epoch 74
Loss = 5.4763e-01, PNorm = 1.5574, GNorm = 2.5384, lr_0 = 8.9209e-04
Validation auc = 0.652582
Epoch 75
Validation auc = 0.654460
Epoch 76
Validation auc = 0.653991
Epoch 77
Validation auc = 0.651643
Epoch 78
Validation auc = 0.650704
Epoch 79
Loss = 5.5094e-01, PNorm = 1.5720, GNorm = 3.6115, lr_0 = 8.8447e-04
Validation auc = 0.646009
Epoch 80
Validation auc = 0.641315
Epoch 81
Validation auc = 0.639906
Epoch 82
Validation auc = 0.638498
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 5.8377e-01, PNorm = 1.5890, GNorm = 2.7567, lr_0 = 8.7691e-04
Validation auc = 0.640376
Epoch 85
Validation auc = 0.635681
Epoch 86
Validation auc = 0.630986
Epoch 87
Validation auc = 0.630516
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.3790e-01, PNorm = 1.6068, GNorm = 5.2246, lr_0 = 8.6941e-04
Validation auc = 0.633333
Epoch 90
Validation auc = 0.636620
Epoch 91
Validation auc = 0.636620
Epoch 92
Validation auc = 0.636150
Epoch 93
Validation auc = 0.635681
Epoch 94
Loss = 5.6227e-01, PNorm = 1.6230, GNorm = 2.2308, lr_0 = 8.6198e-04
Validation auc = 0.640845
Epoch 95
Validation auc = 0.643662
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.634742
Epoch 99
Loss = 6.0859e-01, PNorm = 1.6382, GNorm = 7.7775, lr_0 = 8.5461e-04
Validation auc = 0.625352
Epoch 100
Validation auc = 0.628169
Epoch 101
Validation auc = 0.630986
Epoch 102
Validation auc = 0.642254
Epoch 103
Validation auc = 0.645540
Epoch 104
Loss = 5.6181e-01, PNorm = 1.6536, GNorm = 7.7332, lr_0 = 8.4730e-04
Validation auc = 0.647418
Epoch 105
Validation auc = 0.647418
Epoch 106
Validation auc = 0.647887
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.651643
Epoch 109
Loss = 5.5600e-01, PNorm = 1.6682, GNorm = 3.4055, lr_0 = 8.4006e-04
Validation auc = 0.654460
Epoch 110
Validation auc = 0.657277
Epoch 111
Validation auc = 0.653991
Epoch 112
Validation auc = 0.650704
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.6030e-01, PNorm = 1.6893, GNorm = 9.4764, lr_0 = 8.3288e-04
Validation auc = 0.633803
Epoch 115
Validation auc = 0.639437
Epoch 116
Validation auc = 0.643192
Epoch 117
Validation auc = 0.648357
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 5.9481e-01, PNorm = 1.7113, GNorm = 5.7650, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.623474
Epoch 121
Validation auc = 0.618310
Epoch 122
Validation auc = 0.630047
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.3078e-01, PNorm = 1.7293, GNorm = 5.2599, lr_0 = 8.1870e-04
Validation auc = 0.634742
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.628169
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.616901
Epoch 129
Loss = 5.6508e-01, PNorm = 1.7462, GNorm = 2.4177, lr_0 = 8.1170e-04
Validation auc = 0.618779
Epoch 130
Validation auc = 0.620188
Epoch 131
Validation auc = 0.623005
Epoch 132
Validation auc = 0.619249
Epoch 133
Validation auc = 0.615493
Epoch 134
Loss = 5.0638e-01, PNorm = 1.7613, GNorm = 10.3776, lr_0 = 8.0476e-04
Validation auc = 0.613615
Epoch 135
Validation auc = 0.621596
Epoch 136
Validation auc = 0.623944
Epoch 137
Validation auc = 0.630986
Epoch 138
Validation auc = 0.630047
Epoch 139
Loss = 4.5181e-01, PNorm = 1.7772, GNorm = 3.5966, lr_0 = 7.9788e-04
Validation auc = 0.620188
Epoch 140
Validation auc = 0.600469
Epoch 141
Validation auc = 0.595775
Epoch 142
Validation auc = 0.601408
Epoch 143
Validation auc = 0.615023
Epoch 144
Loss = 5.1243e-01, PNorm = 1.7927, GNorm = 4.9132, lr_0 = 7.9106e-04
Validation auc = 0.616901
Epoch 145
Validation auc = 0.614085
Epoch 146
Validation auc = 0.608451
Epoch 147
Validation auc = 0.610329
Epoch 148
Validation auc = 0.601408
Epoch 149
Loss = 5.4239e-01, PNorm = 1.8071, GNorm = 7.0748, lr_0 = 7.8430e-04
Validation auc = 0.605634
Epoch 150
Validation auc = 0.615023
Epoch 151
Validation auc = 0.619249
Epoch 152
Validation auc = 0.624883
Epoch 153
Validation auc = 0.625822
Epoch 154
Loss = 5.6103e-01, PNorm = 1.8203, GNorm = 8.1200, lr_0 = 7.7759e-04
Validation auc = 0.620188
Epoch 155
Validation auc = 0.611268
Epoch 156
Validation auc = 0.618310
Epoch 157
Validation auc = 0.623944
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 5.2643e-01, PNorm = 1.8325, GNorm = 4.8998, lr_0 = 7.7095e-04
Validation auc = 0.625822
Epoch 160
Validation auc = 0.627230
Epoch 161
Validation auc = 0.626291
Epoch 162
Validation auc = 0.624883
Epoch 163
Validation auc = 0.616432
Epoch 164
Loss = 4.6598e-01, PNorm = 1.8449, GNorm = 3.8262, lr_0 = 7.6436e-04
Validation auc = 0.613615
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622066
Epoch 167
Validation auc = 0.626761
Epoch 168
Validation auc = 0.626761
Epoch 169
Loss = 5.4484e-01, PNorm = 1.8605, GNorm = 2.9916, lr_0 = 7.5782e-04
Validation auc = 0.619718
Epoch 170
Validation auc = 0.612207
Epoch 171
Validation auc = 0.607042
Epoch 172
Validation auc = 0.614554
Epoch 173
Validation auc = 0.620188
Epoch 174
Loss = 5.0943e-01, PNorm = 1.8756, GNorm = 8.3517, lr_0 = 7.5134e-04
Validation auc = 0.617840
Epoch 175
Validation auc = 0.617840
Epoch 176
Validation auc = 0.617840
Epoch 177
Validation auc = 0.617840
Epoch 178
Validation auc = 0.616901
Epoch 179
Loss = 5.9089e-01, PNorm = 1.8925, GNorm = 2.2024, lr_0 = 7.4492e-04
Validation auc = 0.617840
Epoch 180
Validation auc = 0.617840
Epoch 181
Validation auc = 0.616901
Epoch 182
Validation auc = 0.616901
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.5935e-01, PNorm = 1.9066, GNorm = 2.7381, lr_0 = 7.3855e-04
Validation auc = 0.620188
Epoch 185
Validation auc = 0.627230
Epoch 186
Validation auc = 0.631455
Epoch 187
Validation auc = 0.625352
Epoch 188
Validation auc = 0.617840
Epoch 189
Loss = 4.9934e-01, PNorm = 1.9222, GNorm = 4.4226, lr_0 = 7.3224e-04
Validation auc = 0.614554
Epoch 190
Validation auc = 0.618779
Epoch 191
Validation auc = 0.632864
Epoch 192
Validation auc = 0.642254
Epoch 193
Validation auc = 0.644131
Epoch 194
Loss = 5.4151e-01, PNorm = 1.9415, GNorm = 2.2503, lr_0 = 7.2598e-04
Validation auc = 0.635681
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.617840
Epoch 197
Validation auc = 0.627230
Epoch 198
Validation auc = 0.633333
Epoch 199
Loss = 4.9420e-01, PNorm = 1.9597, GNorm = 2.8608, lr_0 = 7.1977e-04
Validation auc = 0.633333
Epoch 200
Validation auc = 0.631455
Epoch 201
Validation auc = 0.624883
Epoch 202
Validation auc = 0.617840
Epoch 203
Validation auc = 0.611737
Epoch 204
Loss = 4.7819e-01, PNorm = 1.9752, GNorm = 8.3071, lr_0 = 7.1362e-04
Validation auc = 0.614085
Epoch 205
Validation auc = 0.619249
Epoch 206
Validation auc = 0.627230
Epoch 207
Validation auc = 0.623005
Epoch 208
Validation auc = 0.609859
Epoch 209
Loss = 4.3481e-01, PNorm = 1.9916, GNorm = 3.1818, lr_0 = 7.0752e-04
Validation auc = 0.600939
Epoch 210
Validation auc = 0.596244
Epoch 211
Validation auc = 0.602347
Epoch 212
Validation auc = 0.609390
Epoch 213
Validation auc = 0.608920
Epoch 214
Loss = 4.3730e-01, PNorm = 2.0061, GNorm = 9.4809, lr_0 = 7.0147e-04
Validation auc = 0.609390
Epoch 215
Validation auc = 0.602347
Epoch 216
Validation auc = 0.595305
Epoch 217
Validation auc = 0.603756
Epoch 218
Validation auc = 0.608451
Epoch 219
Loss = 5.0131e-01, PNorm = 2.0195, GNorm = 6.3328, lr_0 = 6.9548e-04
Validation auc = 0.614085
Epoch 220
Validation auc = 0.610329
Epoch 221
Validation auc = 0.607981
Epoch 222
Validation auc = 0.598122
Epoch 223
Validation auc = 0.601878
Epoch 224
Loss = 4.9599e-01, PNorm = 2.0340, GNorm = 10.1612, lr_0 = 6.8953e-04
Validation auc = 0.608451
Epoch 225
Validation auc = 0.609390
Epoch 226
Validation auc = 0.612676
Epoch 227
Validation auc = 0.620188
Epoch 228
Validation auc = 0.616901
Epoch 229
Loss = 4.8895e-01, PNorm = 2.0501, GNorm = 7.4990, lr_0 = 6.8364e-04
Validation auc = 0.611268
Epoch 230
Validation auc = 0.609859
Epoch 231
Validation auc = 0.614085
Epoch 232
Validation auc = 0.617371
Epoch 233
Validation auc = 0.611737
Epoch 234
Loss = 4.3480e-01, PNorm = 2.0667, GNorm = 1.7649, lr_0 = 6.7779e-04
Validation auc = 0.608920
Epoch 235
Validation auc = 0.610798
Epoch 236
Validation auc = 0.617840
Epoch 237
Validation auc = 0.616901
Epoch 238
Validation auc = 0.611737
Epoch 239
Loss = 4.6932e-01, PNorm = 2.0801, GNorm = 4.9109, lr_0 = 6.7200e-04
Validation auc = 0.609390
Epoch 240
Validation auc = 0.594836
Epoch 241
Validation auc = 0.597183
Epoch 242
Validation auc = 0.608920
Epoch 243
Validation auc = 0.614085
Epoch 244
Loss = 4.8379e-01, PNorm = 2.0942, GNorm = 5.0739, lr_0 = 6.6625e-04
Validation auc = 0.610329
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.596244
Epoch 247
Validation auc = 0.599061
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 3.9502e-01, PNorm = 2.1068, GNorm = 4.3765, lr_0 = 6.6056e-04
Validation auc = 0.605634
Epoch 250
Validation auc = 0.605164
Epoch 251
Validation auc = 0.599531
Epoch 252
Validation auc = 0.599531
Epoch 253
Validation auc = 0.594836
Epoch 254
Loss = 4.2526e-01, PNorm = 2.1189, GNorm = 2.6032, lr_0 = 6.5491e-04
Validation auc = 0.593427
Epoch 255
Validation auc = 0.593427
Epoch 256
Validation auc = 0.604695
Epoch 257
Validation auc = 0.611268
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.0833e-01, PNorm = 2.1329, GNorm = 9.8073, lr_0 = 6.4931e-04
Validation auc = 0.605634
Epoch 260
Validation auc = 0.591549
Epoch 261
Validation auc = 0.590141
Epoch 262
Validation auc = 0.604225
Epoch 263
Validation auc = 0.616901
Epoch 264
Loss = 4.9696e-01, PNorm = 2.1477, GNorm = 8.2781, lr_0 = 6.4376e-04
Validation auc = 0.620188
Epoch 265
Validation auc = 0.614554
Epoch 266
Validation auc = 0.603286
Epoch 267
Validation auc = 0.576526
Epoch 268
Validation auc = 0.570423
Epoch 269
Loss = 5.3067e-01, PNorm = 2.1649, GNorm = 12.5022, lr_0 = 6.3826e-04
Validation auc = 0.575587
Epoch 270
Validation auc = 0.604695
Epoch 271
Validation auc = 0.614554
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.613146
Epoch 274
Loss = 4.9231e-01, PNorm = 2.1816, GNorm = 1.4992, lr_0 = 6.3280e-04
Validation auc = 0.607512
Epoch 275
Validation auc = 0.609390
Epoch 276
Validation auc = 0.612676
Epoch 277
Validation auc = 0.610798
Epoch 278
Validation auc = 0.602817
Epoch 279
Loss = 4.1795e-01, PNorm = 2.1958, GNorm = 1.8424, lr_0 = 6.2739e-04
Validation auc = 0.598122
Epoch 280
Validation auc = 0.607042
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.609390
Epoch 284
Loss = 4.3583e-01, PNorm = 2.2107, GNorm = 6.9005, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.591080
Epoch 286
Validation auc = 0.596244
Epoch 287
Validation auc = 0.608920
Epoch 288
Validation auc = 0.617840
Epoch 289
Loss = 3.9790e-01, PNorm = 2.2255, GNorm = 8.3032, lr_0 = 6.1671e-04
Validation auc = 0.616901
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.600939
Epoch 292
Validation auc = 0.599061
Epoch 293
Validation auc = 0.594836
Epoch 294
Loss = 5.2625e-01, PNorm = 2.2399, GNorm = 4.0020, lr_0 = 6.1144e-04
Validation auc = 0.606573
Epoch 295
Validation auc = 0.612676
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.612207
Epoch 298
Validation auc = 0.602817
Epoch 299
Loss = 4.3941e-01, PNorm = 2.2534, GNorm = 8.1478, lr_0 = 6.0621e-04
Validation auc = 0.588263
Model 0 best validation auc = 0.677934 on epoch 45
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.762191
Ensemble test auc = 0.762191
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.450704
Epoch 1
Validation auc = 0.525352
Epoch 2
Validation auc = 0.599531
Epoch 3
Validation auc = 0.621127
Epoch 4
Loss = 8.4710e-01, PNorm = 1.4295, GNorm = 13.7426, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.626761
Epoch 6
Validation auc = 0.621596
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.543192
Epoch 9
Loss = 8.2284e-01, PNorm = 1.4290, GNorm = 11.4520, lr_0 = 9.9743e-04
Validation auc = 0.523005
Epoch 10
Validation auc = 0.560094
Epoch 11
Validation auc = 0.615023
Epoch 12
Validation auc = 0.631925
Epoch 13
Validation auc = 0.636150
Epoch 14
Loss = 7.2337e-01, PNorm = 1.4305, GNorm = 7.6008, lr_0 = 9.8890e-04
Validation auc = 0.640845
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.605634
Epoch 17
Validation auc = 0.585446
Epoch 18
Validation auc = 0.604225
Epoch 19
Loss = 6.5300e-01, PNorm = 1.4340, GNorm = 8.0546, lr_0 = 9.8045e-04
Validation auc = 0.634272
Epoch 20
Validation auc = 0.648357
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 6.5971e-01, PNorm = 1.4384, GNorm = 2.2536, lr_0 = 9.7207e-04
Validation auc = 0.648826
Epoch 25
Validation auc = 0.648357
Epoch 26
Validation auc = 0.662441
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.661972
Epoch 29
Loss = 7.3268e-01, PNorm = 1.4451, GNorm = 6.0389, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.668545
Epoch 31
Validation auc = 0.667136
Epoch 32
Validation auc = 0.667136
Epoch 33
Validation auc = 0.665258
Epoch 34
Loss = 6.9687e-01, PNorm = 1.4531, GNorm = 2.9628, lr_0 = 9.5552e-04
Validation auc = 0.665258
Epoch 35
Validation auc = 0.666667
Epoch 36
Validation auc = 0.661033
Epoch 37
Validation auc = 0.653991
Epoch 38
Validation auc = 0.655869
Epoch 39
Loss = 6.6297e-01, PNorm = 1.4617, GNorm = 5.4599, lr_0 = 9.4735e-04
Validation auc = 0.656338
Epoch 40
Validation auc = 0.654460
Epoch 41
Validation auc = 0.654930
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.654930
Epoch 44
Loss = 6.3877e-01, PNorm = 1.4722, GNorm = 8.7271, lr_0 = 9.3925e-04
Validation auc = 0.641315
Epoch 45
Validation auc = 0.646948
Epoch 46
Validation auc = 0.651643
Epoch 47
Validation auc = 0.653052
Epoch 48
Validation auc = 0.652582
Epoch 49
Loss = 6.0133e-01, PNorm = 1.4849, GNorm = 7.8189, lr_0 = 9.3122e-04
Validation auc = 0.640845
Epoch 50
Validation auc = 0.645070
Epoch 51
Validation auc = 0.649765
Epoch 52
Validation auc = 0.652113
Epoch 53
Validation auc = 0.651174
Epoch 54
Loss = 6.6226e-01, PNorm = 1.4993, GNorm = 9.0234, lr_0 = 9.2326e-04
Validation auc = 0.648357
Epoch 55
Validation auc = 0.637559
Epoch 56
Validation auc = 0.637089
Epoch 57
Validation auc = 0.643192
Epoch 58
Validation auc = 0.645070
Epoch 59
Loss = 5.8122e-01, PNorm = 1.5143, GNorm = 3.6703, lr_0 = 9.1537e-04
Validation auc = 0.642254
Epoch 60
Validation auc = 0.640845
Epoch 61
Validation auc = 0.638967
Epoch 62
Validation auc = 0.636620
Epoch 63
Validation auc = 0.635681
Epoch 64
Loss = 5.7842e-01, PNorm = 1.5301, GNorm = 5.0440, lr_0 = 9.0754e-04
Validation auc = 0.638028
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.633803
Epoch 67
Validation auc = 0.630986
Epoch 68
Validation auc = 0.638028
Epoch 69
Loss = 5.9457e-01, PNorm = 1.5460, GNorm = 2.5816, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.650235
Epoch 71
Validation auc = 0.649296
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.2758e-01, PNorm = 1.5606, GNorm = 6.0230, lr_0 = 8.9209e-04
Validation auc = 0.644601
Epoch 75
Validation auc = 0.646479
Epoch 76
Validation auc = 0.646009
Epoch 77
Validation auc = 0.646479
Epoch 78
Validation auc = 0.646479
Epoch 79
Loss = 6.7367e-01, PNorm = 1.5764, GNorm = 9.1788, lr_0 = 8.8447e-04
Validation auc = 0.638967
Epoch 80
Validation auc = 0.635681
Epoch 81
Validation auc = 0.637089
Epoch 82
Validation auc = 0.640376
Epoch 83
Validation auc = 0.641784
Epoch 84
Loss = 5.8561e-01, PNorm = 1.5953, GNorm = 6.3650, lr_0 = 8.7691e-04
Validation auc = 0.635211
Epoch 85
Validation auc = 0.611737
Epoch 86
Validation auc = 0.605164
Epoch 87
Validation auc = 0.636150
Epoch 88
Validation auc = 0.641784
Epoch 89
Loss = 6.0589e-01, PNorm = 1.6130, GNorm = 6.9987, lr_0 = 8.6941e-04
Validation auc = 0.639906
Epoch 90
Validation auc = 0.635211
Epoch 91
Validation auc = 0.626761
Epoch 92
Validation auc = 0.614554
Epoch 93
Validation auc = 0.634272
Epoch 94
Loss = 5.1935e-01, PNorm = 1.6291, GNorm = 1.6508, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.643192
Epoch 96
Validation auc = 0.640845
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.636150
Epoch 99
Loss = 5.7001e-01, PNorm = 1.6446, GNorm = 6.0374, lr_0 = 8.5461e-04
Validation auc = 0.635681
Epoch 100
Validation auc = 0.641784
Epoch 101
Validation auc = 0.646009
Epoch 102
Validation auc = 0.649296
Epoch 103
Validation auc = 0.649296
Epoch 104
Loss = 5.6323e-01, PNorm = 1.6598, GNorm = 6.5268, lr_0 = 8.4730e-04
Validation auc = 0.643192
Epoch 105
Validation auc = 0.640845
Epoch 106
Validation auc = 0.634742
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.642254
Epoch 109
Loss = 5.5461e-01, PNorm = 1.6747, GNorm = 8.4647, lr_0 = 8.4006e-04
Validation auc = 0.648826
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.643662
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 5.8291e-01, PNorm = 1.6887, GNorm = 4.8741, lr_0 = 8.3288e-04
Validation auc = 0.640845
Epoch 115
Validation auc = 0.648826
Epoch 116
Validation auc = 0.650704
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.650235
Epoch 119
Loss = 5.4754e-01, PNorm = 1.7024, GNorm = 2.4739, lr_0 = 8.2576e-04
Validation auc = 0.645070
Epoch 120
Validation auc = 0.632394
Epoch 121
Validation auc = 0.644601
Epoch 122
Validation auc = 0.649296
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 5.3924e-01, PNorm = 1.7154, GNorm = 6.0673, lr_0 = 8.1870e-04
Validation auc = 0.650704
Epoch 125
Validation auc = 0.648826
Epoch 126
Validation auc = 0.643192
Epoch 127
Validation auc = 0.640845
Epoch 128
Validation auc = 0.636620
Epoch 129
Loss = 5.3519e-01, PNorm = 1.7277, GNorm = 3.3310, lr_0 = 8.1170e-04
Validation auc = 0.636150
Epoch 130
Validation auc = 0.634742
Epoch 131
Validation auc = 0.636150
Epoch 132
Validation auc = 0.632394
Epoch 133
Validation auc = 0.627700
Epoch 134
Loss = 5.1375e-01, PNorm = 1.7407, GNorm = 4.8020, lr_0 = 8.0476e-04
Validation auc = 0.624413
Epoch 135
Validation auc = 0.628638
Epoch 136
Validation auc = 0.630047
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.633333
Epoch 139
Loss = 4.5997e-01, PNorm = 1.7548, GNorm = 4.4147, lr_0 = 7.9788e-04
Validation auc = 0.635681
Epoch 140
Validation auc = 0.634272
Epoch 141
Validation auc = 0.630516
Epoch 142
Validation auc = 0.634272
Epoch 143
Validation auc = 0.633803
Epoch 144
Loss = 5.7166e-01, PNorm = 1.7713, GNorm = 4.0431, lr_0 = 7.9106e-04
Validation auc = 0.633333
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.646948
Epoch 148
Validation auc = 0.646479
Epoch 149
Loss = 5.2878e-01, PNorm = 1.7891, GNorm = 1.8244, lr_0 = 7.8430e-04
Validation auc = 0.639437
Epoch 150
Validation auc = 0.633803
Epoch 151
Validation auc = 0.615493
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 4.9710e-01, PNorm = 1.8063, GNorm = 2.1916, lr_0 = 7.7759e-04
Validation auc = 0.635681
Epoch 155
Validation auc = 0.639906
Epoch 156
Validation auc = 0.634742
Epoch 157
Validation auc = 0.625352
Epoch 158
Validation auc = 0.606573
Epoch 159
Loss = 5.9028e-01, PNorm = 1.8217, GNorm = 4.2655, lr_0 = 7.7095e-04
Validation auc = 0.600000
Epoch 160
Validation auc = 0.609390
Epoch 161
Validation auc = 0.618310
Epoch 162
Validation auc = 0.616901
Epoch 163
Validation auc = 0.608451
Epoch 164
Loss = 4.5253e-01, PNorm = 1.8382, GNorm = 3.3048, lr_0 = 7.6436e-04
Validation auc = 0.602817
Epoch 165
Validation auc = 0.608451
Epoch 166
Validation auc = 0.614085
Epoch 167
Validation auc = 0.617840
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 5.5108e-01, PNorm = 1.8592, GNorm = 12.2340, lr_0 = 7.5782e-04
Validation auc = 0.620657
Epoch 170
Validation auc = 0.622066
Epoch 171
Validation auc = 0.630047
Epoch 172
Validation auc = 0.627230
Epoch 173
Validation auc = 0.631455
Epoch 174
Loss = 4.7806e-01, PNorm = 1.8770, GNorm = 2.6143, lr_0 = 7.5134e-04
Validation auc = 0.630986
Epoch 175
Validation auc = 0.636150
Epoch 176
Validation auc = 0.637559
Epoch 177
Validation auc = 0.638967
Epoch 178
Validation auc = 0.636620
Epoch 179
Loss = 5.6479e-01, PNorm = 1.8914, GNorm = 2.3952, lr_0 = 7.4492e-04
Validation auc = 0.632864
Epoch 180
Validation auc = 0.631455
Epoch 181
Validation auc = 0.632864
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.627700
Epoch 184
Loss = 5.3088e-01, PNorm = 1.9049, GNorm = 10.3246, lr_0 = 7.3855e-04
Validation auc = 0.617371
Epoch 185
Validation auc = 0.623474
Epoch 186
Validation auc = 0.624883
Epoch 187
Validation auc = 0.626761
Epoch 188
Validation auc = 0.628169
Epoch 189
Loss = 5.1468e-01, PNorm = 1.9187, GNorm = 4.5569, lr_0 = 7.3224e-04
Validation auc = 0.626761
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.621596
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.619249
Epoch 194
Loss = 4.5877e-01, PNorm = 1.9357, GNorm = 8.8093, lr_0 = 7.2598e-04
Validation auc = 0.624413
Epoch 195
Validation auc = 0.627230
Epoch 196
Validation auc = 0.628638
Epoch 197
Validation auc = 0.627700
Epoch 198
Validation auc = 0.627700
Epoch 199
Loss = 4.9024e-01, PNorm = 1.9524, GNorm = 3.2874, lr_0 = 7.1977e-04
Validation auc = 0.625352
Epoch 200
Validation auc = 0.619718
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.622066
Epoch 203
Validation auc = 0.622535
Epoch 204
Loss = 5.0233e-01, PNorm = 1.9663, GNorm = 2.1338, lr_0 = 7.1362e-04
Validation auc = 0.625352
Epoch 205
Validation auc = 0.623944
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.623944
Epoch 208
Validation auc = 0.623005
Epoch 209
Loss = 4.5390e-01, PNorm = 1.9814, GNorm = 2.1724, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.615962
Epoch 211
Validation auc = 0.613615
Epoch 212
Validation auc = 0.614554
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 4.4809e-01, PNorm = 1.9982, GNorm = 1.5469, lr_0 = 7.0147e-04
Validation auc = 0.622066
Epoch 215
Validation auc = 0.623944
Epoch 216
Validation auc = 0.616901
Epoch 217
Validation auc = 0.613615
Epoch 218
Validation auc = 0.609390
Epoch 219
Loss = 5.3142e-01, PNorm = 2.0131, GNorm = 5.6431, lr_0 = 6.9548e-04
Validation auc = 0.610329
Epoch 220
Validation auc = 0.615962
Epoch 221
Validation auc = 0.615023
Epoch 222
Validation auc = 0.614085
Epoch 223
Validation auc = 0.614085
Epoch 224
Loss = 4.7483e-01, PNorm = 2.0300, GNorm = 3.2533, lr_0 = 6.8953e-04
Validation auc = 0.612207
Epoch 225
Validation auc = 0.607981
Epoch 226
Validation auc = 0.608451
Epoch 227
Validation auc = 0.609390
Epoch 228
Validation auc = 0.613146
Epoch 229
Loss = 4.3402e-01, PNorm = 2.0474, GNorm = 2.1377, lr_0 = 6.8364e-04
Validation auc = 0.615023
Epoch 230
Validation auc = 0.618779
Epoch 231
Validation auc = 0.621127
Epoch 232
Validation auc = 0.622066
Epoch 233
Validation auc = 0.621127
Epoch 234
Loss = 4.2183e-01, PNorm = 2.0639, GNorm = 7.6159, lr_0 = 6.7779e-04
Validation auc = 0.620188
Epoch 235
Validation auc = 0.619249
Epoch 236
Validation auc = 0.619249
Epoch 237
Validation auc = 0.612676
Epoch 238
Validation auc = 0.609859
Epoch 239
Loss = 5.6784e-01, PNorm = 2.0787, GNorm = 7.6580, lr_0 = 6.7200e-04
Validation auc = 0.612207
Epoch 240
Validation auc = 0.612676
Epoch 241
Validation auc = 0.619718
Epoch 242
Validation auc = 0.617840
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.4054e-01, PNorm = 2.0927, GNorm = 3.8333, lr_0 = 6.6625e-04
Validation auc = 0.608920
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.612676
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 5.0326e-01, PNorm = 2.1080, GNorm = 2.0146, lr_0 = 6.6056e-04
Validation auc = 0.614554
Epoch 250
Validation auc = 0.610798
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.601408
Epoch 253
Validation auc = 0.597183
Epoch 254
Loss = 4.1591e-01, PNorm = 2.1213, GNorm = 2.6205, lr_0 = 6.5491e-04
Validation auc = 0.589671
Epoch 255
Validation auc = 0.597653
Epoch 256
Validation auc = 0.603286
Epoch 257
Validation auc = 0.607512
Epoch 258
Validation auc = 0.617840
Epoch 259
Loss = 4.3119e-01, PNorm = 2.1354, GNorm = 4.3984, lr_0 = 6.4931e-04
Validation auc = 0.619718
Epoch 260
Validation auc = 0.613146
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.607981
Epoch 264
Loss = 4.3993e-01, PNorm = 2.1474, GNorm = 1.9223, lr_0 = 6.4376e-04
Validation auc = 0.606573
Epoch 265
Validation auc = 0.600000
Epoch 266
Validation auc = 0.602347
Epoch 267
Validation auc = 0.608920
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.8066e-01, PNorm = 2.1608, GNorm = 6.3692, lr_0 = 6.3826e-04
Validation auc = 0.609390
Epoch 270
Validation auc = 0.615493
Epoch 271
Validation auc = 0.615023
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.620188
Epoch 274
Loss = 4.3400e-01, PNorm = 2.1760, GNorm = 5.3962, lr_0 = 6.3280e-04
Validation auc = 0.614554
Epoch 275
Validation auc = 0.619718
Epoch 276
Validation auc = 0.616901
Epoch 277
Validation auc = 0.614085
Epoch 278
Validation auc = 0.617371
Epoch 279
Loss = 4.8308e-01, PNorm = 2.1904, GNorm = 3.1206, lr_0 = 6.2739e-04
Validation auc = 0.620188
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.615023
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.614085
Epoch 284
Loss = 4.7580e-01, PNorm = 2.2055, GNorm = 2.0085, lr_0 = 6.2203e-04
Validation auc = 0.614554
Epoch 285
Validation auc = 0.615023
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.620657
Epoch 289
Loss = 4.4567e-01, PNorm = 2.2195, GNorm = 2.2178, lr_0 = 6.1671e-04
Validation auc = 0.621596
Epoch 290
Validation auc = 0.617840
Epoch 291
Validation auc = 0.617840
Epoch 292
Validation auc = 0.614554
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.5586e-01, PNorm = 2.2314, GNorm = 2.4492, lr_0 = 6.1144e-04
Validation auc = 0.610329
Epoch 295
Validation auc = 0.610798
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620657
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 4.3471e-01, PNorm = 2.2434, GNorm = 5.1998, lr_0 = 6.0621e-04
Validation auc = 0.617840
Model 0 best validation auc = 0.668545 on epoch 30
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738110
Ensemble test auc = 0.738110
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.524883
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.617840
Epoch 4
Loss = 8.6318e-01, PNorm = 1.4290, GNorm = 11.5052, lr_0 = 6.5000e-04
Validation auc = 0.623474
Epoch 5
Validation auc = 0.621596
Epoch 6
Validation auc = 0.609390
Epoch 7
Validation auc = 0.589202
Epoch 8
Validation auc = 0.571831
Epoch 9
Loss = 8.6585e-01, PNorm = 1.4285, GNorm = 9.8777, lr_0 = 9.9743e-04
Validation auc = 0.599531
Epoch 10
Validation auc = 0.619249
Epoch 11
Validation auc = 0.620188
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.0510e-01, PNorm = 1.4300, GNorm = 1.9811, lr_0 = 9.8890e-04
Validation auc = 0.634742
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.632864
Epoch 17
Validation auc = 0.637089
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 6.9968e-01, PNorm = 1.4330, GNorm = 7.7696, lr_0 = 9.8045e-04
Validation auc = 0.653052
Epoch 20
Validation auc = 0.662911
Epoch 21
Validation auc = 0.666667
Epoch 22
Validation auc = 0.664319
Epoch 23
Validation auc = 0.661972
Epoch 24
Loss = 6.8996e-01, PNorm = 1.4356, GNorm = 9.5442, lr_0 = 9.7207e-04
Validation auc = 0.657746
Epoch 25
Validation auc = 0.653991
Epoch 26
Validation auc = 0.657277
Epoch 27
Validation auc = 0.654930
Epoch 28
Validation auc = 0.656808
Epoch 29
Loss = 7.5007e-01, PNorm = 1.4395, GNorm = 4.3817, lr_0 = 9.6376e-04
Validation auc = 0.655869
Epoch 30
Validation auc = 0.655869
Epoch 31
Validation auc = 0.660563
Epoch 32
Validation auc = 0.662441
Epoch 33
Validation auc = 0.666197
Epoch 34
Loss = 6.4013e-01, PNorm = 1.4456, GNorm = 3.5040, lr_0 = 9.5552e-04
Validation auc = 0.667606
Epoch 35
Validation auc = 0.670423
Epoch 36
Validation auc = 0.670423
Epoch 37
Validation auc = 0.661033
Epoch 38
Validation auc = 0.668545
Epoch 39
Loss = 6.4696e-01, PNorm = 1.4546, GNorm = 2.9987, lr_0 = 9.4735e-04
Validation auc = 0.661502
Epoch 40
Validation auc = 0.661033
Epoch 41
Validation auc = 0.661033
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.646948
Epoch 44
Loss = 6.2644e-01, PNorm = 1.4666, GNorm = 8.7540, lr_0 = 9.3925e-04
Validation auc = 0.655399
Epoch 45
Validation auc = 0.656338
Epoch 46
Validation auc = 0.655869
Epoch 47
Validation auc = 0.655869
Epoch 48
Validation auc = 0.648826
Epoch 49
Loss = 7.1044e-01, PNorm = 1.4797, GNorm = 5.4734, lr_0 = 9.3122e-04
Validation auc = 0.639906
Epoch 50
Validation auc = 0.644131
Epoch 51
Validation auc = 0.646009
Epoch 52
Validation auc = 0.645540
Epoch 53
Validation auc = 0.641315
Epoch 54
Loss = 5.8539e-01, PNorm = 1.4927, GNorm = 3.0952, lr_0 = 9.2326e-04
Validation auc = 0.638028
Epoch 55
Validation auc = 0.640845
Epoch 56
Validation auc = 0.643662
Epoch 57
Validation auc = 0.642254
Epoch 58
Validation auc = 0.638967
Epoch 59
Loss = 6.2420e-01, PNorm = 1.5062, GNorm = 3.3270, lr_0 = 9.1537e-04
Validation auc = 0.639437
Epoch 60
Validation auc = 0.631925
Epoch 61
Validation auc = 0.635211
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.645070
Epoch 64
Loss = 6.0163e-01, PNorm = 1.5203, GNorm = 14.5160, lr_0 = 9.0754e-04
Validation auc = 0.646009
Epoch 65
Validation auc = 0.641784
Epoch 66
Validation auc = 0.635211
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.630986
Epoch 69
Loss = 5.9873e-01, PNorm = 1.5346, GNorm = 2.3713, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.644131
Epoch 71
Validation auc = 0.647418
Epoch 72
Validation auc = 0.638028
Epoch 73
Validation auc = 0.631925
Epoch 74
Loss = 5.5865e-01, PNorm = 1.5497, GNorm = 9.5492, lr_0 = 8.9209e-04
Validation auc = 0.627230
Epoch 75
Validation auc = 0.632864
Epoch 76
Validation auc = 0.634742
Epoch 77
Validation auc = 0.633333
Epoch 78
Validation auc = 0.634272
Epoch 79
Loss = 6.0174e-01, PNorm = 1.5641, GNorm = 6.0934, lr_0 = 8.8447e-04
Validation auc = 0.641315
Epoch 80
Validation auc = 0.644131
Epoch 81
Validation auc = 0.643662
Epoch 82
Validation auc = 0.647887
Epoch 83
Validation auc = 0.648357
Epoch 84
Loss = 5.5579e-01, PNorm = 1.5788, GNorm = 5.1148, lr_0 = 8.7691e-04
Validation auc = 0.647887
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.646479
Epoch 87
Validation auc = 0.646009
Epoch 88
Validation auc = 0.651174
Epoch 89
Loss = 5.4657e-01, PNorm = 1.5955, GNorm = 2.1687, lr_0 = 8.6941e-04
Validation auc = 0.651174
Epoch 90
Validation auc = 0.648826
Epoch 91
Validation auc = 0.648357
Epoch 92
Validation auc = 0.651174
Epoch 93
Validation auc = 0.653052
Epoch 94
Loss = 5.3468e-01, PNorm = 1.6126, GNorm = 4.8505, lr_0 = 8.6198e-04
Validation auc = 0.650235
Epoch 95
Validation auc = 0.648357
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.640376
Epoch 98
Validation auc = 0.635681
Epoch 99
Loss = 6.0789e-01, PNorm = 1.6298, GNorm = 3.1889, lr_0 = 8.5461e-04
Validation auc = 0.636150
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.632394
Epoch 102
Validation auc = 0.632394
Epoch 103
Validation auc = 0.630047
Epoch 104
Loss = 5.0536e-01, PNorm = 1.6482, GNorm = 4.5806, lr_0 = 8.4730e-04
Validation auc = 0.627230
Epoch 105
Validation auc = 0.626291
Epoch 106
Validation auc = 0.620188
Epoch 107
Validation auc = 0.634742
Epoch 108
Validation auc = 0.644131
Epoch 109
Loss = 6.0005e-01, PNorm = 1.6696, GNorm = 5.9993, lr_0 = 8.4006e-04
Validation auc = 0.646479
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.642254
Epoch 112
Validation auc = 0.642254
Epoch 113
Validation auc = 0.646948
Epoch 114
Loss = 6.5591e-01, PNorm = 1.6873, GNorm = 4.3170, lr_0 = 8.3288e-04
Validation auc = 0.650704
Epoch 115
Validation auc = 0.646479
Epoch 116
Validation auc = 0.645540
Epoch 117
Validation auc = 0.640845
Epoch 118
Validation auc = 0.636620
Epoch 119
Loss = 5.2635e-01, PNorm = 1.7041, GNorm = 2.9919, lr_0 = 8.2576e-04
Validation auc = 0.630986
Epoch 120
Validation auc = 0.626761
Epoch 121
Validation auc = 0.624883
Epoch 122
Validation auc = 0.624883
Epoch 123
Validation auc = 0.623944
Epoch 124
Loss = 5.6351e-01, PNorm = 1.7222, GNorm = 9.4206, lr_0 = 8.1870e-04
Validation auc = 0.622535
Epoch 125
Validation auc = 0.622535
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.626761
Epoch 128
Validation auc = 0.629577
Epoch 129
Loss = 4.9527e-01, PNorm = 1.7417, GNorm = 2.2000, lr_0 = 8.1170e-04
Validation auc = 0.630516
Epoch 130
Validation auc = 0.632864
Epoch 131
Validation auc = 0.632394
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.641784
Epoch 134
Loss = 5.1079e-01, PNorm = 1.7601, GNorm = 3.1165, lr_0 = 8.0476e-04
Validation auc = 0.643192
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.641315
Epoch 138
Validation auc = 0.643662
Epoch 139
Loss = 4.3670e-01, PNorm = 1.7759, GNorm = 4.6071, lr_0 = 7.9788e-04
Validation auc = 0.643662
Epoch 140
Validation auc = 0.641784
Epoch 141
Validation auc = 0.636620
Epoch 142
Validation auc = 0.631925
Epoch 143
Validation auc = 0.631925
Epoch 144
Loss = 5.7483e-01, PNorm = 1.7948, GNorm = 11.8829, lr_0 = 7.9106e-04
Validation auc = 0.634272
Epoch 145
Validation auc = 0.638498
Epoch 146
Validation auc = 0.638498
Epoch 147
Validation auc = 0.632394
Epoch 148
Validation auc = 0.627700
Epoch 149
Loss = 5.2408e-01, PNorm = 1.8128, GNorm = 4.8982, lr_0 = 7.8430e-04
Validation auc = 0.624413
Epoch 150
Validation auc = 0.623474
Epoch 151
Validation auc = 0.627700
Epoch 152
Validation auc = 0.632394
Epoch 153
Validation auc = 0.635681
Epoch 154
Loss = 5.6022e-01, PNorm = 1.8290, GNorm = 9.4819, lr_0 = 7.7759e-04
Validation auc = 0.630986
Epoch 155
Validation auc = 0.624883
Epoch 156
Validation auc = 0.616432
Epoch 157
Validation auc = 0.609859
Epoch 158
Validation auc = 0.609390
Epoch 159
Loss = 5.1217e-01, PNorm = 1.8448, GNorm = 11.2026, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.629577
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.626291
Epoch 163
Validation auc = 0.610798
Epoch 164
Loss = 4.9418e-01, PNorm = 1.8604, GNorm = 2.7416, lr_0 = 7.6436e-04
Validation auc = 0.597183
Epoch 165
Validation auc = 0.610798
Epoch 166
Validation auc = 0.623005
Epoch 167
Validation auc = 0.629577
Epoch 168
Validation auc = 0.629108
Epoch 169
Loss = 4.9976e-01, PNorm = 1.8779, GNorm = 6.3661, lr_0 = 7.5782e-04
Validation auc = 0.627230
Epoch 170
Validation auc = 0.616901
Epoch 171
Validation auc = 0.614085
Epoch 172
Validation auc = 0.616432
Epoch 173
Validation auc = 0.625352
Epoch 174
Loss = 4.9296e-01, PNorm = 1.8951, GNorm = 2.5709, lr_0 = 7.5134e-04
Validation auc = 0.627700
Epoch 175
Validation auc = 0.629577
Epoch 176
Validation auc = 0.625822
Epoch 177
Validation auc = 0.620657
Epoch 178
Validation auc = 0.605634
Epoch 179
Loss = 5.0877e-01, PNorm = 1.9112, GNorm = 7.1866, lr_0 = 7.4492e-04
Validation auc = 0.600939
Epoch 180
Validation auc = 0.598592
Epoch 181
Validation auc = 0.607512
Epoch 182
Validation auc = 0.611737
Epoch 183
Validation auc = 0.610329
Epoch 184
Loss = 4.1385e-01, PNorm = 1.9291, GNorm = 5.4554, lr_0 = 7.3855e-04
Validation auc = 0.607981
Epoch 185
Validation auc = 0.612676
Epoch 186
Validation auc = 0.613615
Epoch 187
Validation auc = 0.609859
Epoch 188
Validation auc = 0.604225
Epoch 189
Loss = 4.9745e-01, PNorm = 1.9470, GNorm = 2.0306, lr_0 = 7.3224e-04
Validation auc = 0.600939
Epoch 190
Validation auc = 0.602817
Epoch 191
Validation auc = 0.607512
Epoch 192
Validation auc = 0.612207
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 4.5185e-01, PNorm = 1.9618, GNorm = 3.2135, lr_0 = 7.2598e-04
Validation auc = 0.599531
Epoch 195
Validation auc = 0.598122
Epoch 196
Validation auc = 0.598122
Epoch 197
Validation auc = 0.605164
Epoch 198
Validation auc = 0.607042
Epoch 199
Loss = 4.6961e-01, PNorm = 1.9765, GNorm = 2.8808, lr_0 = 7.1977e-04
Validation auc = 0.609859
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.604695
Epoch 202
Validation auc = 0.599531
Epoch 203
Validation auc = 0.596714
Epoch 204
Loss = 5.2195e-01, PNorm = 1.9933, GNorm = 8.6064, lr_0 = 7.1362e-04
Validation auc = 0.601408
Epoch 205
Validation auc = 0.614085
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.614554
Epoch 208
Validation auc = 0.603756
Epoch 209
Loss = 4.8885e-01, PNorm = 2.0119, GNorm = 6.4805, lr_0 = 7.0752e-04
Validation auc = 0.612676
Epoch 210
Validation auc = 0.622535
Epoch 211
Validation auc = 0.629108
Epoch 212
Validation auc = 0.628638
Epoch 213
Validation auc = 0.621127
Epoch 214
Loss = 4.4661e-01, PNorm = 2.0290, GNorm = 11.0147, lr_0 = 7.0147e-04
Validation auc = 0.617840
Epoch 215
Validation auc = 0.624883
Epoch 216
Validation auc = 0.626291
Epoch 217
Validation auc = 0.628638
Epoch 218
Validation auc = 0.622066
Epoch 219
Loss = 5.1018e-01, PNorm = 2.0425, GNorm = 3.1420, lr_0 = 6.9548e-04
Validation auc = 0.619718
Epoch 220
Validation auc = 0.615493
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.607042
Epoch 223
Validation auc = 0.595305
Epoch 224
Loss = 4.4430e-01, PNorm = 2.0552, GNorm = 2.7277, lr_0 = 6.8953e-04
Validation auc = 0.592488
Epoch 225
Validation auc = 0.605164
Epoch 226
Validation auc = 0.612207
Epoch 227
Validation auc = 0.614554
Epoch 228
Validation auc = 0.611268
Epoch 229
Loss = 4.9773e-01, PNorm = 2.0697, GNorm = 2.0432, lr_0 = 6.8364e-04
Validation auc = 0.599531
Epoch 230
Validation auc = 0.600939
Epoch 231
Validation auc = 0.601408
Epoch 232
Validation auc = 0.612207
Epoch 233
Validation auc = 0.613615
Epoch 234
Loss = 4.6699e-01, PNorm = 2.0851, GNorm = 1.4752, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.613615
Epoch 236
Validation auc = 0.614085
Epoch 237
Validation auc = 0.608451
Epoch 238
Validation auc = 0.605634
Epoch 239
Loss = 5.4408e-01, PNorm = 2.0997, GNorm = 3.3159, lr_0 = 6.7200e-04
Validation auc = 0.611268
Epoch 240
Validation auc = 0.607042
Epoch 241
Validation auc = 0.606573
Epoch 242
Validation auc = 0.615023
Epoch 243
Validation auc = 0.620657
Epoch 244
Loss = 4.4247e-01, PNorm = 2.1160, GNorm = 13.6597, lr_0 = 6.6625e-04
Validation auc = 0.616432
Epoch 245
Validation auc = 0.606103
Epoch 246
Validation auc = 0.600469
Epoch 247
Validation auc = 0.604695
Epoch 248
Validation auc = 0.615493
Epoch 249
Loss = 4.7533e-01, PNorm = 2.1320, GNorm = 5.6038, lr_0 = 6.6056e-04
Validation auc = 0.620188
Epoch 250
Validation auc = 0.615962
Epoch 251
Validation auc = 0.614554
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.607512
Epoch 254
Loss = 4.4271e-01, PNorm = 2.1467, GNorm = 2.5928, lr_0 = 6.5491e-04
Validation auc = 0.607042
Epoch 255
Validation auc = 0.605164
Epoch 256
Validation auc = 0.618779
Epoch 257
Validation auc = 0.623474
Epoch 258
Validation auc = 0.625822
Epoch 259
Loss = 5.2760e-01, PNorm = 2.1613, GNorm = 5.2727, lr_0 = 6.4931e-04
Validation auc = 0.622066
Epoch 260
Validation auc = 0.611737
Epoch 261
Validation auc = 0.607512
Epoch 262
Validation auc = 0.615023
Epoch 263
Validation auc = 0.623474
Epoch 264
Loss = 4.3331e-01, PNorm = 2.1758, GNorm = 9.7226, lr_0 = 6.4376e-04
Validation auc = 0.623474
Epoch 265
Validation auc = 0.620657
Epoch 266
Validation auc = 0.610329
Epoch 267
Validation auc = 0.600469
Epoch 268
Validation auc = 0.599061
Epoch 269
Loss = 5.2058e-01, PNorm = 2.1910, GNorm = 10.6564, lr_0 = 6.3826e-04
Validation auc = 0.606573
Epoch 270
Validation auc = 0.620657
Epoch 271
Validation auc = 0.620188
Epoch 272
Validation auc = 0.614085
Epoch 273
Validation auc = 0.602817
Epoch 274
Loss = 4.5452e-01, PNorm = 2.2066, GNorm = 1.5941, lr_0 = 6.3280e-04
Validation auc = 0.593427
Epoch 275
Validation auc = 0.586854
Epoch 276
Validation auc = 0.585446
Epoch 277
Validation auc = 0.594836
Epoch 278
Validation auc = 0.607042
Epoch 279
Loss = 4.8425e-01, PNorm = 2.2229, GNorm = 8.9992, lr_0 = 6.2739e-04
Validation auc = 0.620657
Epoch 280
Validation auc = 0.622066
Epoch 281
Validation auc = 0.621127
Epoch 282
Validation auc = 0.611268
Epoch 283
Validation auc = 0.596714
Epoch 284
Loss = 4.4302e-01, PNorm = 2.2384, GNorm = 6.8449, lr_0 = 6.2203e-04
Validation auc = 0.586385
Epoch 285
Validation auc = 0.598122
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.623474
Epoch 288
Validation auc = 0.624413
Epoch 289
Loss = 4.8180e-01, PNorm = 2.2525, GNorm = 7.4143, lr_0 = 6.1671e-04
Validation auc = 0.615962
Epoch 290
Validation auc = 0.596244
Epoch 291
Validation auc = 0.591080
Epoch 292
Validation auc = 0.595775
Epoch 293
Validation auc = 0.601408
Epoch 294
Loss = 4.1653e-01, PNorm = 2.2670, GNorm = 1.4675, lr_0 = 6.1144e-04
Validation auc = 0.607512
Epoch 295
Validation auc = 0.613146
Epoch 296
Validation auc = 0.608451
Epoch 297
Validation auc = 0.600939
Epoch 298
Validation auc = 0.601408
Epoch 299
Loss = 4.3800e-01, PNorm = 2.2816, GNorm = 2.7626, lr_0 = 6.0621e-04
Validation auc = 0.606103
Model 0 best validation auc = 0.670423 on epoch 36
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.749548
Ensemble test auc = 0.749548
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.523944
Epoch 2
Validation auc = 0.602817
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 9.9759e-01, PNorm = 1.4293, GNorm = 17.6126, lr_0 = 6.5000e-04
Validation auc = 0.629108
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.611737
Epoch 7
Validation auc = 0.570423
Epoch 8
Validation auc = 0.520657
Epoch 9
Loss = 8.5303e-01, PNorm = 1.4283, GNorm = 12.4895, lr_0 = 9.9743e-04
Validation auc = 0.524883
Epoch 10
Validation auc = 0.581221
Epoch 11
Validation auc = 0.623005
Epoch 12
Validation auc = 0.635681
Epoch 13
Validation auc = 0.635681
Epoch 14
Loss = 8.7436e-01, PNorm = 1.4307, GNorm = 6.8146, lr_0 = 9.8890e-04
Validation auc = 0.636150
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.612207
Epoch 17
Validation auc = 0.603286
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 7.3640e-01, PNorm = 1.4348, GNorm = 7.8716, lr_0 = 9.8045e-04
Validation auc = 0.651643
Epoch 20
Validation auc = 0.654930
Epoch 21
Validation auc = 0.655869
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.646009
Epoch 24
Loss = 7.9360e-01, PNorm = 1.4405, GNorm = 6.8927, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.652113
Epoch 26
Validation auc = 0.661033
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.663850
Epoch 29
Loss = 6.9843e-01, PNorm = 1.4491, GNorm = 10.9315, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.663850
Epoch 31
Validation auc = 0.659155
Epoch 32
Validation auc = 0.661502
Epoch 33
Validation auc = 0.665728
Epoch 34
Loss = 6.8215e-01, PNorm = 1.4581, GNorm = 4.8574, lr_0 = 9.5552e-04
Validation auc = 0.666667
Epoch 35
Validation auc = 0.663380
Epoch 36
Validation auc = 0.660563
Epoch 37
Validation auc = 0.658216
Epoch 38
Validation auc = 0.650704
Epoch 39
Loss = 6.4794e-01, PNorm = 1.4676, GNorm = 10.6455, lr_0 = 9.4735e-04
Validation auc = 0.653991
Epoch 40
Validation auc = 0.656808
Epoch 41
Validation auc = 0.657277
Epoch 42
Validation auc = 0.656808
Epoch 43
Validation auc = 0.656808
Epoch 44
Loss = 6.6075e-01, PNorm = 1.4793, GNorm = 8.8856, lr_0 = 9.3925e-04
Validation auc = 0.648826
Epoch 45
Validation auc = 0.649765
Epoch 46
Validation auc = 0.652113
Epoch 47
Validation auc = 0.655399
Epoch 48
Validation auc = 0.651174
Epoch 49
Loss = 7.4303e-01, PNorm = 1.4941, GNorm = 5.3719, lr_0 = 9.3122e-04
Validation auc = 0.646479
Epoch 50
Validation auc = 0.636150
Epoch 51
Validation auc = 0.641784
Epoch 52
Validation auc = 0.646009
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 6.2714e-01, PNorm = 1.5111, GNorm = 9.5959, lr_0 = 9.2326e-04
Validation auc = 0.654930
Epoch 55
Validation auc = 0.647418
Epoch 56
Validation auc = 0.639437
Epoch 57
Validation auc = 0.629108
Epoch 58
Validation auc = 0.632864
Epoch 59
Loss = 7.1359e-01, PNorm = 1.5278, GNorm = 2.9346, lr_0 = 9.1537e-04
Validation auc = 0.648826
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.657277
Epoch 62
Validation auc = 0.656808
Epoch 63
Validation auc = 0.653521
Epoch 64
Loss = 6.0086e-01, PNorm = 1.5441, GNorm = 4.4102, lr_0 = 9.0754e-04
Validation auc = 0.651174
Epoch 65
Validation auc = 0.648357
Epoch 66
Validation auc = 0.651643
Epoch 67
Validation auc = 0.654930
Epoch 68
Validation auc = 0.660094
Epoch 69
Loss = 6.6876e-01, PNorm = 1.5609, GNorm = 2.5204, lr_0 = 8.9978e-04
Validation auc = 0.661033
Epoch 70
Validation auc = 0.660563
Epoch 71
Validation auc = 0.662441
Epoch 72
Validation auc = 0.662441
Epoch 73
Validation auc = 0.663380
Epoch 74
Loss = 5.1515e-01, PNorm = 1.5780, GNorm = 2.1335, lr_0 = 8.9209e-04
Validation auc = 0.662911
Epoch 75
Validation auc = 0.663850
Epoch 76
Validation auc = 0.656808
Epoch 77
Validation auc = 0.655399
Epoch 78
Validation auc = 0.656338
Epoch 79
Loss = 5.9187e-01, PNorm = 1.5936, GNorm = 4.6066, lr_0 = 8.8447e-04
Validation auc = 0.657277
Epoch 80
Validation auc = 0.658216
Epoch 81
Validation auc = 0.652113
Epoch 82
Validation auc = 0.655869
Epoch 83
Validation auc = 0.652582
Epoch 84
Loss = 5.8249e-01, PNorm = 1.6086, GNorm = 3.7632, lr_0 = 8.7691e-04
Validation auc = 0.647418
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.644601
Epoch 87
Validation auc = 0.640376
Epoch 88
Validation auc = 0.637559
Epoch 89
Loss = 5.2826e-01, PNorm = 1.6230, GNorm = 6.6616, lr_0 = 8.6941e-04
Validation auc = 0.635681
Epoch 90
Validation auc = 0.642254
Epoch 91
Validation auc = 0.645070
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.642723
Epoch 94
Loss = 5.3551e-01, PNorm = 1.6397, GNorm = 5.6358, lr_0 = 8.6198e-04
Validation auc = 0.634272
Epoch 95
Validation auc = 0.631455
Epoch 96
Validation auc = 0.634272
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.645540
Epoch 99
Loss = 6.3632e-01, PNorm = 1.6574, GNorm = 6.5807, lr_0 = 8.5461e-04
Validation auc = 0.644601
Epoch 100
Validation auc = 0.647887
Epoch 101
Validation auc = 0.649296
Epoch 102
Validation auc = 0.652582
Epoch 103
Validation auc = 0.657277
Epoch 104
Loss = 5.1832e-01, PNorm = 1.6745, GNorm = 6.8564, lr_0 = 8.4730e-04
Validation auc = 0.653991
Epoch 105
Validation auc = 0.658685
Epoch 106
Validation auc = 0.655399
Epoch 107
Validation auc = 0.652113
Epoch 108
Validation auc = 0.648826
Epoch 109
Loss = 6.3488e-01, PNorm = 1.6918, GNorm = 8.3359, lr_0 = 8.4006e-04
Validation auc = 0.644131
Epoch 110
Validation auc = 0.646009
Epoch 111
Validation auc = 0.642723
Epoch 112
Validation auc = 0.643192
Epoch 113
Validation auc = 0.641784
Epoch 114
Loss = 5.9342e-01, PNorm = 1.7088, GNorm = 7.0639, lr_0 = 8.3288e-04
Validation auc = 0.632394
Epoch 115
Validation auc = 0.626291
Epoch 116
Validation auc = 0.631455
Epoch 117
Validation auc = 0.639906
Epoch 118
Validation auc = 0.640376
Epoch 119
Loss = 5.6437e-01, PNorm = 1.7259, GNorm = 6.5758, lr_0 = 8.2576e-04
Validation auc = 0.636150
Epoch 120
Validation auc = 0.629108
Epoch 121
Validation auc = 0.625352
Epoch 122
Validation auc = 0.629108
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.4004e-01, PNorm = 1.7445, GNorm = 5.5999, lr_0 = 8.1870e-04
Validation auc = 0.631925
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.631455
Epoch 127
Validation auc = 0.625822
Epoch 128
Validation auc = 0.628638
Epoch 129
Loss = 4.9328e-01, PNorm = 1.7631, GNorm = 9.3132, lr_0 = 8.1170e-04
Validation auc = 0.630986
Epoch 130
Validation auc = 0.638967
Epoch 131
Validation auc = 0.639906
Epoch 132
Validation auc = 0.640845
Epoch 133
Validation auc = 0.638967
Epoch 134
Loss = 4.7335e-01, PNorm = 1.7802, GNorm = 3.6052, lr_0 = 8.0476e-04
Validation auc = 0.633333
Epoch 135
Validation auc = 0.627700
Epoch 136
Validation auc = 0.629577
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.636620
Epoch 139
Loss = 4.0224e-01, PNorm = 1.7981, GNorm = 5.2157, lr_0 = 7.9788e-04
Validation auc = 0.634742
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623944
Epoch 142
Validation auc = 0.621596
Epoch 143
Validation auc = 0.624413
Epoch 144
Loss = 5.0524e-01, PNorm = 1.8151, GNorm = 4.4290, lr_0 = 7.9106e-04
Validation auc = 0.625352
Epoch 145
Validation auc = 0.625822
Epoch 146
Validation auc = 0.627230
Epoch 147
Validation auc = 0.623005
Epoch 148
Validation auc = 0.623005
Epoch 149
Loss = 4.8836e-01, PNorm = 1.8332, GNorm = 7.5745, lr_0 = 7.8430e-04
Validation auc = 0.622535
Epoch 150
Validation auc = 0.623005
Epoch 151
Validation auc = 0.622066
Epoch 152
Validation auc = 0.622066
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 5.2468e-01, PNorm = 1.8524, GNorm = 4.7148, lr_0 = 7.7759e-04
Validation auc = 0.632864
Epoch 155
Validation auc = 0.637089
Epoch 156
Validation auc = 0.638028
Epoch 157
Validation auc = 0.634272
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 4.8263e-01, PNorm = 1.8693, GNorm = 14.7897, lr_0 = 7.7095e-04
Validation auc = 0.614085
Epoch 160
Validation auc = 0.628638
Epoch 161
Validation auc = 0.635681
Epoch 162
Validation auc = 0.635211
Epoch 163
Validation auc = 0.634272
Epoch 164
Loss = 5.3101e-01, PNorm = 1.8867, GNorm = 3.0549, lr_0 = 7.6436e-04
Validation auc = 0.630516
Epoch 165
Validation auc = 0.627700
Epoch 166
Validation auc = 0.628638
Epoch 167
Validation auc = 0.628169
Epoch 168
Validation auc = 0.628638
Epoch 169
Loss = 5.4071e-01, PNorm = 1.9024, GNorm = 12.6733, lr_0 = 7.5782e-04
Validation auc = 0.630047
Epoch 170
Validation auc = 0.634742
Epoch 171
Validation auc = 0.637089
Epoch 172
Validation auc = 0.637559
Epoch 173
Validation auc = 0.635211
Epoch 174
Loss = 4.6642e-01, PNorm = 1.9194, GNorm = 2.7001, lr_0 = 7.5134e-04
Validation auc = 0.634742
Epoch 175
Validation auc = 0.634742
Epoch 176
Validation auc = 0.634272
Epoch 177
Validation auc = 0.635211
Epoch 178
Validation auc = 0.632394
Epoch 179
Loss = 5.0668e-01, PNorm = 1.9353, GNorm = 2.5393, lr_0 = 7.4492e-04
Validation auc = 0.627700
Epoch 180
Validation auc = 0.629108
Epoch 181
Validation auc = 0.633803
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.630986
Epoch 184
Loss = 4.8455e-01, PNorm = 1.9503, GNorm = 6.8933, lr_0 = 7.3855e-04
Validation auc = 0.619249
Epoch 185
Validation auc = 0.618310
Epoch 186
Validation auc = 0.616901
Epoch 187
Validation auc = 0.622066
Epoch 188
Validation auc = 0.625352
Epoch 189
Loss = 5.1734e-01, PNorm = 1.9682, GNorm = 5.2823, lr_0 = 7.3224e-04
Validation auc = 0.625822
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.626291
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.615962
Epoch 194
Loss = 5.0185e-01, PNorm = 1.9844, GNorm = 6.3254, lr_0 = 7.2598e-04
Validation auc = 0.614085
Epoch 195
Validation auc = 0.619718
Epoch 196
Validation auc = 0.622066
Epoch 197
Validation auc = 0.621127
Epoch 198
Validation auc = 0.623005
Epoch 199
Loss = 4.7910e-01, PNorm = 2.0013, GNorm = 4.1339, lr_0 = 7.1977e-04
Validation auc = 0.624883
Epoch 200
Validation auc = 0.624413
Epoch 201
Validation auc = 0.622066
Epoch 202
Validation auc = 0.615962
Epoch 203
Validation auc = 0.615493
Epoch 204
Loss = 4.9828e-01, PNorm = 2.0183, GNorm = 6.3670, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.621596
Epoch 206
Validation auc = 0.618779
Epoch 207
Validation auc = 0.612676
Epoch 208
Validation auc = 0.613615
Epoch 209
Loss = 4.8540e-01, PNorm = 2.0377, GNorm = 7.7208, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.620188
Epoch 211
Validation auc = 0.615962
Epoch 212
Validation auc = 0.611268
Epoch 213
Validation auc = 0.605164
Epoch 214
Loss = 4.6988e-01, PNorm = 2.0553, GNorm = 2.9635, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.601878
Epoch 216
Validation auc = 0.610798
Epoch 217
Validation auc = 0.622535
Epoch 218
Validation auc = 0.625822
Epoch 219
Loss = 4.9844e-01, PNorm = 2.0699, GNorm = 5.6955, lr_0 = 6.9548e-04
Validation auc = 0.622066
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.614085
Epoch 222
Validation auc = 0.612676
Epoch 223
Validation auc = 0.609859
Epoch 224
Loss = 4.6585e-01, PNorm = 2.0845, GNorm = 3.5803, lr_0 = 6.8953e-04
Validation auc = 0.615962
Epoch 225
Validation auc = 0.623005
Epoch 226
Validation auc = 0.626291
Epoch 227
Validation auc = 0.630986
Epoch 228
Validation auc = 0.631925
Epoch 229
Loss = 4.3998e-01, PNorm = 2.0987, GNorm = 3.0070, lr_0 = 6.8364e-04
Validation auc = 0.629108
Epoch 230
Validation auc = 0.626291
Epoch 231
Validation auc = 0.628638
Epoch 232
Validation auc = 0.628638
Epoch 233
Validation auc = 0.631925
Epoch 234
Loss = 4.9314e-01, PNorm = 2.1133, GNorm = 14.8437, lr_0 = 6.7779e-04
Validation auc = 0.632394
Epoch 235
Validation auc = 0.622066
Epoch 236
Validation auc = 0.623474
Epoch 237
Validation auc = 0.622535
Epoch 238
Validation auc = 0.619249
Epoch 239
Loss = 4.6616e-01, PNorm = 2.1324, GNorm = 4.4253, lr_0 = 6.7200e-04
Validation auc = 0.617371
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.621596
Epoch 242
Validation auc = 0.628638
Epoch 243
Validation auc = 0.629577
Epoch 244
Loss = 3.9680e-01, PNorm = 2.1487, GNorm = 9.1648, lr_0 = 6.6625e-04
Validation auc = 0.631925
Epoch 245
Validation auc = 0.623474
Epoch 246
Validation auc = 0.621596
Epoch 247
Validation auc = 0.622535
Epoch 248
Validation auc = 0.623474
Epoch 249
Loss = 4.3949e-01, PNorm = 2.1643, GNorm = 3.7447, lr_0 = 6.6056e-04
Validation auc = 0.624883
Epoch 250
Validation auc = 0.625352
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.630047
Epoch 253
Validation auc = 0.624413
Epoch 254
Loss = 4.3902e-01, PNorm = 2.1794, GNorm = 3.8139, lr_0 = 6.5491e-04
Validation auc = 0.615023
Epoch 255
Validation auc = 0.614554
Epoch 256
Validation auc = 0.621596
Epoch 257
Validation auc = 0.623005
Epoch 258
Validation auc = 0.623474
Epoch 259
Loss = 4.0971e-01, PNorm = 2.1940, GNorm = 2.2890, lr_0 = 6.4931e-04
Validation auc = 0.621127
Epoch 260
Validation auc = 0.619718
Epoch 261
Validation auc = 0.615962
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.601878
Epoch 264
Loss = 4.8231e-01, PNorm = 2.2081, GNorm = 5.4871, lr_0 = 6.4376e-04
Validation auc = 0.608920
Epoch 265
Validation auc = 0.616432
Epoch 266
Validation auc = 0.619718
Epoch 267
Validation auc = 0.616901
Epoch 268
Validation auc = 0.611737
Epoch 269
Loss = 4.5606e-01, PNorm = 2.2235, GNorm = 5.5449, lr_0 = 6.3826e-04
Validation auc = 0.604225
Epoch 270
Validation auc = 0.610329
Epoch 271
Validation auc = 0.615493
Epoch 272
Validation auc = 0.621596
Epoch 273
Validation auc = 0.621127
Epoch 274
Loss = 4.4568e-01, PNorm = 2.2385, GNorm = 3.0867, lr_0 = 6.3280e-04
Validation auc = 0.615962
Epoch 275
Validation auc = 0.609859
Epoch 276
Validation auc = 0.605164
Epoch 277
Validation auc = 0.604695
Epoch 278
Validation auc = 0.615962
Epoch 279
Loss = 4.0450e-01, PNorm = 2.2526, GNorm = 5.1293, lr_0 = 6.2739e-04
Validation auc = 0.619718
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.607981
Epoch 282
Validation auc = 0.600000
Epoch 283
Validation auc = 0.598122
Epoch 284
Loss = 4.4415e-01, PNorm = 2.2686, GNorm = 4.7029, lr_0 = 6.2203e-04
Validation auc = 0.603756
Epoch 285
Validation auc = 0.612676
Epoch 286
Validation auc = 0.618779
Epoch 287
Validation auc = 0.620188
Epoch 288
Validation auc = 0.625822
Epoch 289
Loss = 4.5854e-01, PNorm = 2.2850, GNorm = 10.2624, lr_0 = 6.1671e-04
Validation auc = 0.617371
Epoch 290
Validation auc = 0.610798
Epoch 291
Validation auc = 0.610329
Epoch 292
Validation auc = 0.610329
Epoch 293
Validation auc = 0.610329
Epoch 294
Loss = 3.8565e-01, PNorm = 2.3000, GNorm = 1.3551, lr_0 = 6.1144e-04
Validation auc = 0.613615
Epoch 295
Validation auc = 0.617840
Epoch 296
Validation auc = 0.620188
Epoch 297
Validation auc = 0.622066
Epoch 298
Validation auc = 0.619718
Epoch 299
Loss = 4.3725e-01, PNorm = 2.3129, GNorm = 3.4355, lr_0 = 6.0621e-04
Validation auc = 0.618779
Model 0 best validation auc = 0.666667 on epoch 34
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.748344
Ensemble test auc = 0.748344
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.519718
Epoch 2
Validation auc = 0.591080
Epoch 3
Validation auc = 0.620188
Epoch 4
Loss = 8.8586e-01, PNorm = 1.4291, GNorm = 12.2637, lr_0 = 6.5000e-04
Validation auc = 0.626291
Epoch 5
Validation auc = 0.624883
Epoch 6
Validation auc = 0.613615
Epoch 7
Validation auc = 0.588263
Epoch 8
Validation auc = 0.544131
Epoch 9
Loss = 7.9557e-01, PNorm = 1.4285, GNorm = 20.1063, lr_0 = 9.9743e-04
Validation auc = 0.569484
Epoch 10
Validation auc = 0.607981
Epoch 11
Validation auc = 0.628169
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.2866e-01, PNorm = 1.4288, GNorm = 15.2582, lr_0 = 9.8890e-04
Validation auc = 0.629577
Epoch 15
Validation auc = 0.616901
Epoch 16
Validation auc = 0.600939
Epoch 17
Validation auc = 0.597183
Epoch 18
Validation auc = 0.627230
Epoch 19
Loss = 7.5688e-01, PNorm = 1.4312, GNorm = 3.0620, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.645540
Epoch 21
Validation auc = 0.646009
Epoch 22
Validation auc = 0.643662
Epoch 23
Validation auc = 0.633803
Epoch 24
Loss = 7.5050e-01, PNorm = 1.4362, GNorm = 11.6952, lr_0 = 9.7207e-04
Validation auc = 0.620188
Epoch 25
Validation auc = 0.639906
Epoch 26
Validation auc = 0.654460
Epoch 27
Validation auc = 0.658216
Epoch 28
Validation auc = 0.655869
Epoch 29
Loss = 7.4706e-01, PNorm = 1.4438, GNorm = 4.0917, lr_0 = 9.6376e-04
Validation auc = 0.651643
Epoch 30
Validation auc = 0.646009
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.650235
Epoch 33
Validation auc = 0.652113
Epoch 34
Loss = 6.3330e-01, PNorm = 1.4524, GNorm = 7.9728, lr_0 = 9.5552e-04
Validation auc = 0.651643
Epoch 35
Validation auc = 0.652113
Epoch 36
Validation auc = 0.656338
Epoch 37
Validation auc = 0.652582
Epoch 38
Validation auc = 0.647887
Epoch 39
Loss = 6.8028e-01, PNorm = 1.4630, GNorm = 14.5606, lr_0 = 9.4735e-04
Validation auc = 0.653052
Epoch 40
Validation auc = 0.656338
Epoch 41
Validation auc = 0.658216
Epoch 42
Validation auc = 0.658685
Epoch 43
Validation auc = 0.659624
Epoch 44
Loss = 6.7792e-01, PNorm = 1.4775, GNorm = 4.0984, lr_0 = 9.3925e-04
Validation auc = 0.647887
Epoch 45
Validation auc = 0.653991
Epoch 46
Validation auc = 0.656338
Epoch 47
Validation auc = 0.656338
Epoch 48
Validation auc = 0.655399
Epoch 49
Loss = 7.0570e-01, PNorm = 1.4927, GNorm = 6.0217, lr_0 = 9.3122e-04
Validation auc = 0.654460
Epoch 50
Validation auc = 0.644601
Epoch 51
Validation auc = 0.650704
Epoch 52
Validation auc = 0.654460
Epoch 53
Validation auc = 0.661502
Epoch 54
Loss = 6.9549e-01, PNorm = 1.5076, GNorm = 14.5819, lr_0 = 9.2326e-04
Validation auc = 0.661972
Epoch 55
Validation auc = 0.655399
Epoch 56
Validation auc = 0.649296
Epoch 57
Validation auc = 0.638498
Epoch 58
Validation auc = 0.642723
Epoch 59
Loss = 5.7977e-01, PNorm = 1.5220, GNorm = 5.4012, lr_0 = 9.1537e-04
Validation auc = 0.651643
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.652582
Epoch 62
Validation auc = 0.652582
Epoch 63
Validation auc = 0.650704
Epoch 64
Loss = 6.1430e-01, PNorm = 1.5358, GNorm = 6.3499, lr_0 = 9.0754e-04
Validation auc = 0.642254
Epoch 65
Validation auc = 0.633803
Epoch 66
Validation auc = 0.636620
Epoch 67
Validation auc = 0.646948
Epoch 68
Validation auc = 0.646948
Epoch 69
Loss = 6.0110e-01, PNorm = 1.5510, GNorm = 8.5418, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.639437
Epoch 71
Validation auc = 0.635211
Epoch 72
Validation auc = 0.632394
Epoch 73
Validation auc = 0.628638
Epoch 74
Loss = 5.8872e-01, PNorm = 1.5674, GNorm = 2.9189, lr_0 = 8.9209e-04
Validation auc = 0.625352
Epoch 75
Validation auc = 0.627700
Epoch 76
Validation auc = 0.630986
Epoch 77
Validation auc = 0.619718
Epoch 78
Validation auc = 0.620188
Epoch 79
Loss = 6.2209e-01, PNorm = 1.5878, GNorm = 16.1789, lr_0 = 8.8447e-04
Validation auc = 0.620188
Epoch 80
Validation auc = 0.626291
Epoch 81
Validation auc = 0.628638
Epoch 82
Validation auc = 0.627700
Epoch 83
Validation auc = 0.629108
Epoch 84
Loss = 5.5267e-01, PNorm = 1.6055, GNorm = 3.2536, lr_0 = 8.7691e-04
Validation auc = 0.624883
Epoch 85
Validation auc = 0.615493
Epoch 86
Validation auc = 0.613615
Epoch 87
Validation auc = 0.626291
Epoch 88
Validation auc = 0.631455
Epoch 89
Loss = 5.2626e-01, PNorm = 1.6237, GNorm = 7.8611, lr_0 = 8.6941e-04
Validation auc = 0.631925
Epoch 90
Validation auc = 0.632394
Epoch 91
Validation auc = 0.631925
Epoch 92
Validation auc = 0.635681
Epoch 93
Validation auc = 0.636150
Epoch 94
Loss = 6.0428e-01, PNorm = 1.6410, GNorm = 7.5983, lr_0 = 8.6198e-04
Validation auc = 0.641784
Epoch 95
Validation auc = 0.640376
Epoch 96
Validation auc = 0.639437
Epoch 97
Validation auc = 0.642723
Epoch 98
Validation auc = 0.647418
Epoch 99
Loss = 6.4061e-01, PNorm = 1.6602, GNorm = 10.1908, lr_0 = 8.5461e-04
Validation auc = 0.646948
Epoch 100
Validation auc = 0.643662
Epoch 101
Validation auc = 0.643662
Epoch 102
Validation auc = 0.642723
Epoch 103
Validation auc = 0.640376
Epoch 104
Loss = 5.7082e-01, PNorm = 1.6776, GNorm = 2.6980, lr_0 = 8.4730e-04
Validation auc = 0.638498
Epoch 105
Validation auc = 0.637559
Epoch 106
Validation auc = 0.641784
Epoch 107
Validation auc = 0.639437
Epoch 108
Validation auc = 0.641315
Epoch 109
Loss = 6.0393e-01, PNorm = 1.6975, GNorm = 17.4349, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638498
Epoch 111
Validation auc = 0.638967
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 6.5307e-01, PNorm = 1.7180, GNorm = 2.7600, lr_0 = 8.3288e-04
Validation auc = 0.636620
Epoch 115
Validation auc = 0.628638
Epoch 116
Validation auc = 0.640845
Epoch 117
Validation auc = 0.643192
Epoch 118
Validation auc = 0.642723
Epoch 119
Loss = 5.1972e-01, PNorm = 1.7380, GNorm = 3.8038, lr_0 = 8.2576e-04
Validation auc = 0.641784
Epoch 120
Validation auc = 0.638967
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.640376
Epoch 123
Validation auc = 0.643662
Epoch 124
Loss = 5.8020e-01, PNorm = 1.7574, GNorm = 4.2049, lr_0 = 8.1870e-04
Validation auc = 0.642254
Epoch 125
Validation auc = 0.645070
Epoch 126
Validation auc = 0.639437
Epoch 127
Validation auc = 0.632394
Epoch 128
Validation auc = 0.635211
Epoch 129
Loss = 5.2628e-01, PNorm = 1.7748, GNorm = 3.1729, lr_0 = 8.1170e-04
Validation auc = 0.632394
Epoch 130
Validation auc = 0.631925
Epoch 131
Validation auc = 0.635211
Epoch 132
Validation auc = 0.637559
Epoch 133
Validation auc = 0.635211
Epoch 134
Loss = 4.5229e-01, PNorm = 1.7935, GNorm = 4.3004, lr_0 = 8.0476e-04
Validation auc = 0.634272
Epoch 135
Validation auc = 0.634272
Epoch 136
Validation auc = 0.632394
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.636150
Epoch 139
Loss = 4.3339e-01, PNorm = 1.8117, GNorm = 4.2834, lr_0 = 7.9788e-04
Validation auc = 0.639437
Epoch 140
Validation auc = 0.638028
Epoch 141
Validation auc = 0.638967
Epoch 142
Validation auc = 0.636620
Epoch 143
Validation auc = 0.635211
Epoch 144
Loss = 5.4781e-01, PNorm = 1.8285, GNorm = 14.1898, lr_0 = 7.9106e-04
Validation auc = 0.635211
Epoch 145
Validation auc = 0.637559
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.637559
Epoch 149
Loss = 5.8040e-01, PNorm = 1.8430, GNorm = 3.3973, lr_0 = 7.8430e-04
Validation auc = 0.635211
Epoch 150
Validation auc = 0.629108
Epoch 151
Validation auc = 0.622535
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.620657
Epoch 154
Loss = 6.1135e-01, PNorm = 1.8598, GNorm = 4.5875, lr_0 = 7.7759e-04
Validation auc = 0.621127
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.623474
Epoch 157
Validation auc = 0.619718
Epoch 158
Validation auc = 0.613146
Epoch 159
Loss = 5.4355e-01, PNorm = 1.8761, GNorm = 2.5879, lr_0 = 7.7095e-04
Validation auc = 0.604225
Epoch 160
Validation auc = 0.610798
Epoch 161
Validation auc = 0.615962
Epoch 162
Validation auc = 0.615023
Epoch 163
Validation auc = 0.615493
Epoch 164
Loss = 5.0266e-01, PNorm = 1.8932, GNorm = 6.5454, lr_0 = 7.6436e-04
Validation auc = 0.610798
Epoch 165
Validation auc = 0.606103
Epoch 166
Validation auc = 0.605164
Epoch 167
Validation auc = 0.605634
Epoch 168
Validation auc = 0.615023
Epoch 169
Loss = 4.6243e-01, PNorm = 1.9094, GNorm = 3.3338, lr_0 = 7.5782e-04
Validation auc = 0.623005
Epoch 170
Validation auc = 0.628638
Epoch 171
Validation auc = 0.627700
Epoch 172
Validation auc = 0.623474
Epoch 173
Validation auc = 0.611268
Epoch 174
Loss = 5.7171e-01, PNorm = 1.9270, GNorm = 7.5231, lr_0 = 7.5134e-04
Validation auc = 0.611268
Epoch 175
Validation auc = 0.623005
Epoch 176
Validation auc = 0.624883
Epoch 177
Validation auc = 0.622066
Epoch 178
Validation auc = 0.620657
Epoch 179
Loss = 5.8851e-01, PNorm = 1.9455, GNorm = 4.5911, lr_0 = 7.4492e-04
Validation auc = 0.621596
Epoch 180
Validation auc = 0.621127
Epoch 181
Validation auc = 0.625352
Epoch 182
Validation auc = 0.626761
Epoch 183
Validation auc = 0.625822
Epoch 184
Loss = 4.6961e-01, PNorm = 1.9632, GNorm = 3.8311, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.620657
Epoch 186
Validation auc = 0.623474
Epoch 187
Validation auc = 0.623944
Epoch 188
Validation auc = 0.631455
Epoch 189
Loss = 5.0168e-01, PNorm = 1.9803, GNorm = 4.0121, lr_0 = 7.3224e-04
Validation auc = 0.633333
Epoch 190
Validation auc = 0.632394
Epoch 191
Validation auc = 0.629108
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 5.8890e-01, PNorm = 1.9976, GNorm = 19.9397, lr_0 = 7.2598e-04
Validation auc = 0.611737
Epoch 195
Validation auc = 0.625352
Epoch 196
Validation auc = 0.630047
Epoch 197
Validation auc = 0.628638
Epoch 198
Validation auc = 0.625352
Epoch 199
Loss = 4.9802e-01, PNorm = 2.0124, GNorm = 10.9474, lr_0 = 7.1977e-04
Validation auc = 0.617371
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.616432
Epoch 202
Validation auc = 0.618779
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 5.0065e-01, PNorm = 2.0263, GNorm = 2.8241, lr_0 = 7.1362e-04
Validation auc = 0.624883
Epoch 205
Validation auc = 0.618779
Epoch 206
Validation auc = 0.615493
Epoch 207
Validation auc = 0.609859
Epoch 208
Validation auc = 0.608451
Epoch 209
Loss = 4.1903e-01, PNorm = 2.0408, GNorm = 2.9517, lr_0 = 7.0752e-04
Validation auc = 0.614554
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.612207
Epoch 212
Validation auc = 0.607042
Epoch 213
Validation auc = 0.600000
Epoch 214
Loss = 4.6275e-01, PNorm = 2.0548, GNorm = 12.6199, lr_0 = 7.0147e-04
Validation auc = 0.604225
Epoch 215
Validation auc = 0.607042
Epoch 216
Validation auc = 0.606573
Epoch 217
Validation auc = 0.599531
Epoch 218
Validation auc = 0.598122
Epoch 219
Loss = 5.0344e-01, PNorm = 2.0690, GNorm = 4.0257, lr_0 = 6.9548e-04
Validation auc = 0.601408
Epoch 220
Validation auc = 0.611268
Epoch 221
Validation auc = 0.618779
Epoch 222
Validation auc = 0.623474
Epoch 223
Validation auc = 0.623474
Epoch 224
Loss = 5.0106e-01, PNorm = 2.0857, GNorm = 3.0750, lr_0 = 6.8953e-04
Validation auc = 0.621127
Epoch 225
Validation auc = 0.622066
Epoch 226
Validation auc = 0.623005
Epoch 227
Validation auc = 0.623474
Epoch 228
Validation auc = 0.624413
Epoch 229
Loss = 4.5113e-01, PNorm = 2.1062, GNorm = 2.2310, lr_0 = 6.8364e-04
Validation auc = 0.622535
Epoch 230
Validation auc = 0.621127
Epoch 231
Validation auc = 0.622066
Epoch 232
Validation auc = 0.622535
Epoch 233
Validation auc = 0.622535
Epoch 234
Loss = 4.8515e-01, PNorm = 2.1252, GNorm = 2.3546, lr_0 = 6.7779e-04
Validation auc = 0.621596
Epoch 235
Validation auc = 0.616432
Epoch 236
Validation auc = 0.609390
Epoch 237
Validation auc = 0.607512
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 5.3043e-01, PNorm = 2.1422, GNorm = 5.9919, lr_0 = 6.7200e-04
Validation auc = 0.611737
Epoch 240
Validation auc = 0.615023
Epoch 241
Validation auc = 0.611268
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.1665e-01, PNorm = 2.1563, GNorm = 7.0866, lr_0 = 6.6625e-04
Validation auc = 0.609859
Epoch 245
Validation auc = 0.610798
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.609390
Epoch 248
Validation auc = 0.607981
Epoch 249
Loss = 3.9119e-01, PNorm = 2.1700, GNorm = 2.8109, lr_0 = 6.6056e-04
Validation auc = 0.608920
Epoch 250
Validation auc = 0.610329
Epoch 251
Validation auc = 0.610798
Epoch 252
Validation auc = 0.610798
Epoch 253
Validation auc = 0.608920
Epoch 254
Loss = 3.8263e-01, PNorm = 2.1828, GNorm = 3.8638, lr_0 = 6.5491e-04
Validation auc = 0.605164
Epoch 255
Validation auc = 0.603286
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.612207
Epoch 258
Validation auc = 0.611737
Epoch 259
Loss = 5.1737e-01, PNorm = 2.1977, GNorm = 4.1483, lr_0 = 6.4931e-04
Validation auc = 0.613146
Epoch 260
Validation auc = 0.618310
Epoch 261
Validation auc = 0.621127
Epoch 262
Validation auc = 0.618310
Epoch 263
Validation auc = 0.615023
Epoch 264
Loss = 4.5687e-01, PNorm = 2.2115, GNorm = 2.7287, lr_0 = 6.4376e-04
Validation auc = 0.615023
Epoch 265
Validation auc = 0.615023
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.620657
Epoch 268
Validation auc = 0.619249
Epoch 269
Loss = 5.1244e-01, PNorm = 2.2260, GNorm = 3.7799, lr_0 = 6.3826e-04
Validation auc = 0.614085
Epoch 270
Validation auc = 0.612676
Epoch 271
Validation auc = 0.609859
Epoch 272
Validation auc = 0.605164
Epoch 273
Validation auc = 0.600000
Epoch 274
Loss = 3.9096e-01, PNorm = 2.2391, GNorm = 1.6001, lr_0 = 6.3280e-04
Validation auc = 0.601408
Epoch 275
Validation auc = 0.605634
Epoch 276
Validation auc = 0.607042
Epoch 277
Validation auc = 0.600000
Epoch 278
Validation auc = 0.607981
Epoch 279
Loss = 4.9594e-01, PNorm = 2.2521, GNorm = 2.4361, lr_0 = 6.2739e-04
Validation auc = 0.610798
Epoch 280
Validation auc = 0.613146
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.610329
Epoch 283
Validation auc = 0.610798
Epoch 284
Loss = 4.4423e-01, PNorm = 2.2653, GNorm = 1.5217, lr_0 = 6.2203e-04
Validation auc = 0.610798
Epoch 285
Validation auc = 0.610798
Epoch 286
Validation auc = 0.614554
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.627230
Epoch 289
Loss = 4.5861e-01, PNorm = 2.2786, GNorm = 3.9562, lr_0 = 6.1671e-04
Validation auc = 0.628638
Epoch 290
Validation auc = 0.622535
Epoch 291
Validation auc = 0.615962
Epoch 292
Validation auc = 0.612207
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.3682e-01, PNorm = 2.2948, GNorm = 3.4585, lr_0 = 6.1144e-04
Validation auc = 0.614554
Epoch 295
Validation auc = 0.622535
Epoch 296
Validation auc = 0.626761
Epoch 297
Validation auc = 0.625822
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 3.8347e-01, PNorm = 2.3102, GNorm = 1.6262, lr_0 = 6.0621e-04
Validation auc = 0.615023
Model 0 best validation auc = 0.661972 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763998
Ensemble test auc = 0.763998
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.521127
Epoch 2
Validation auc = 0.596714
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 8.6285e-01, PNorm = 1.4293, GNorm = 19.5736, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.610329
Epoch 7
Validation auc = 0.556338
Epoch 8
Validation auc = 0.523944
Epoch 9
Loss = 8.5027e-01, PNorm = 1.4281, GNorm = 21.5182, lr_0 = 9.9743e-04
Validation auc = 0.551643
Epoch 10
Validation auc = 0.611737
Epoch 11
Validation auc = 0.627230
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.632864
Epoch 14
Loss = 9.0606e-01, PNorm = 1.4287, GNorm = 8.0382, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.625822
Epoch 16
Validation auc = 0.615023
Epoch 17
Validation auc = 0.621596
Epoch 18
Validation auc = 0.628169
Epoch 19
Loss = 7.0977e-01, PNorm = 1.4305, GNorm = 4.1209, lr_0 = 9.8045e-04
Validation auc = 0.638498
Epoch 20
Validation auc = 0.646479
Epoch 21
Validation auc = 0.650704
Epoch 22
Validation auc = 0.646479
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.7412e-01, PNorm = 1.4356, GNorm = 7.1859, lr_0 = 9.7207e-04
Validation auc = 0.654460
Epoch 25
Validation auc = 0.651174
Epoch 26
Validation auc = 0.652582
Epoch 27
Validation auc = 0.650704
Epoch 28
Validation auc = 0.648826
Epoch 29
Loss = 7.4411e-01, PNorm = 1.4429, GNorm = 3.0357, lr_0 = 9.6376e-04
Validation auc = 0.650704
Epoch 30
Validation auc = 0.654930
Epoch 31
Validation auc = 0.656338
Epoch 32
Validation auc = 0.657746
Epoch 33
Validation auc = 0.659155
Epoch 34
Loss = 7.1542e-01, PNorm = 1.4516, GNorm = 2.3752, lr_0 = 9.5552e-04
Validation auc = 0.660094
Epoch 35
Validation auc = 0.665728
Epoch 36
Validation auc = 0.660094
Epoch 37
Validation auc = 0.663380
Epoch 38
Validation auc = 0.665258
Epoch 39
Loss = 6.4328e-01, PNorm = 1.4619, GNorm = 3.0699, lr_0 = 9.4735e-04
Validation auc = 0.664319
Epoch 40
Validation auc = 0.662911
Epoch 41
Validation auc = 0.665258
Epoch 42
Validation auc = 0.667136
Epoch 43
Validation auc = 0.667136
Epoch 44
Loss = 6.3072e-01, PNorm = 1.4729, GNorm = 6.4171, lr_0 = 9.3925e-04
Validation auc = 0.667136
Epoch 45
Validation auc = 0.668075
Epoch 46
Validation auc = 0.668545
Epoch 47
Validation auc = 0.668545
Epoch 48
Validation auc = 0.664789
Epoch 49
Loss = 6.3557e-01, PNorm = 1.4854, GNorm = 3.6275, lr_0 = 9.3122e-04
Validation auc = 0.661033
Epoch 50
Validation auc = 0.658216
Epoch 51
Validation auc = 0.656808
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.658685
Epoch 54
Loss = 5.9575e-01, PNorm = 1.4990, GNorm = 3.6301, lr_0 = 9.2326e-04
Validation auc = 0.657277
Epoch 55
Validation auc = 0.654930
Epoch 56
Validation auc = 0.647887
Epoch 57
Validation auc = 0.639437
Epoch 58
Validation auc = 0.638498
Epoch 59
Loss = 5.9513e-01, PNorm = 1.5130, GNorm = 3.1648, lr_0 = 9.1537e-04
Validation auc = 0.642723
Epoch 60
Validation auc = 0.649765
Epoch 61
Validation auc = 0.648357
Epoch 62
Validation auc = 0.648826
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.9288e-01, PNorm = 1.5278, GNorm = 8.4824, lr_0 = 9.0754e-04
Validation auc = 0.649296
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.629108
Epoch 67
Validation auc = 0.635681
Epoch 68
Validation auc = 0.642723
Epoch 69
Loss = 5.8638e-01, PNorm = 1.5439, GNorm = 11.3987, lr_0 = 8.9978e-04
Validation auc = 0.645540
Epoch 70
Validation auc = 0.645070
Epoch 71
Validation auc = 0.643662
Epoch 72
Validation auc = 0.638498
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.3847e-01, PNorm = 1.5597, GNorm = 2.6858, lr_0 = 8.9209e-04
Validation auc = 0.647418
Epoch 75
Validation auc = 0.650235
Epoch 76
Validation auc = 0.650704
Epoch 77
Validation auc = 0.650235
Epoch 78
Validation auc = 0.647418
Epoch 79
Loss = 5.2846e-01, PNorm = 1.5755, GNorm = 5.4657, lr_0 = 8.8447e-04
Validation auc = 0.644601
Epoch 80
Validation auc = 0.640376
Epoch 81
Validation auc = 0.631455
Epoch 82
Validation auc = 0.628169
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 6.4363e-01, PNorm = 1.5914, GNorm = 10.1315, lr_0 = 8.7691e-04
Validation auc = 0.639437
Epoch 85
Validation auc = 0.634272
Epoch 86
Validation auc = 0.632864
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.634272
Epoch 89
Loss = 5.3499e-01, PNorm = 1.6067, GNorm = 2.9712, lr_0 = 8.6941e-04
Validation auc = 0.638498
Epoch 90
Validation auc = 0.639906
Epoch 91
Validation auc = 0.643662
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.645070
Epoch 94
Loss = 4.9280e-01, PNorm = 1.6194, GNorm = 1.7038, lr_0 = 8.6198e-04
Validation auc = 0.646009
Epoch 95
Validation auc = 0.646479
Epoch 96
Validation auc = 0.646479
Epoch 97
Validation auc = 0.647887
Epoch 98
Validation auc = 0.651643
Epoch 99
Loss = 6.5532e-01, PNorm = 1.6381, GNorm = 5.8817, lr_0 = 8.5461e-04
Validation auc = 0.652582
Epoch 100
Validation auc = 0.653052
Epoch 101
Validation auc = 0.653521
Epoch 102
Validation auc = 0.653521
Epoch 103
Validation auc = 0.650704
Epoch 104
Loss = 5.3770e-01, PNorm = 1.6575, GNorm = 4.8871, lr_0 = 8.4730e-04
Validation auc = 0.647887
Epoch 105
Validation auc = 0.646948
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.643662
Epoch 108
Validation auc = 0.638498
Epoch 109
Loss = 6.1050e-01, PNorm = 1.6755, GNorm = 17.3471, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.644601
Epoch 111
Validation auc = 0.643192
Epoch 112
Validation auc = 0.646009
Epoch 113
Validation auc = 0.647418
Epoch 114
Loss = 7.0645e-01, PNorm = 1.6916, GNorm = 6.0938, lr_0 = 8.3288e-04
Validation auc = 0.646948
Epoch 115
Validation auc = 0.647887
Epoch 116
Validation auc = 0.650235
Epoch 117
Validation auc = 0.651174
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 6.1206e-01, PNorm = 1.7078, GNorm = 10.1690, lr_0 = 8.2576e-04
Validation auc = 0.646948
Epoch 120
Validation auc = 0.639906
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.634272
Epoch 123
Validation auc = 0.635681
Epoch 124
Loss = 4.9756e-01, PNorm = 1.7231, GNorm = 3.4083, lr_0 = 8.1870e-04
Validation auc = 0.632394
Epoch 125
Validation auc = 0.628638
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.618779
Epoch 128
Validation auc = 0.633333
Epoch 129
Loss = 5.4796e-01, PNorm = 1.7402, GNorm = 10.3712, lr_0 = 8.1170e-04
Validation auc = 0.641315
Epoch 130
Validation auc = 0.642254
Epoch 131
Validation auc = 0.636620
Epoch 132
Validation auc = 0.628169
Epoch 133
Validation auc = 0.630047
Epoch 134
Loss = 4.8036e-01, PNorm = 1.7573, GNorm = 2.1051, lr_0 = 8.0476e-04
Validation auc = 0.628638
Epoch 135
Validation auc = 0.635211
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.635211
Epoch 139
Loss = 4.4084e-01, PNorm = 1.7754, GNorm = 2.2210, lr_0 = 7.9788e-04
Validation auc = 0.637559
Epoch 140
Validation auc = 0.633333
Epoch 141
Validation auc = 0.634742
Epoch 142
Validation auc = 0.634742
Epoch 143
Validation auc = 0.638028
Epoch 144
Loss = 5.0114e-01, PNorm = 1.7922, GNorm = 6.7258, lr_0 = 7.9106e-04
Validation auc = 0.636620
Epoch 145
Validation auc = 0.635211
Epoch 146
Validation auc = 0.633333
Epoch 147
Validation auc = 0.631455
Epoch 148
Validation auc = 0.630047
Epoch 149
Loss = 4.4499e-01, PNorm = 1.8120, GNorm = 1.8963, lr_0 = 7.8430e-04
Validation auc = 0.632864
Epoch 150
Validation auc = 0.632394
Epoch 151
Validation auc = 0.630516
Epoch 152
Validation auc = 0.626761
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.1691e-01, PNorm = 1.8305, GNorm = 10.3867, lr_0 = 7.7759e-04
Validation auc = 0.619249
Epoch 155
Validation auc = 0.623944
Epoch 156
Validation auc = 0.632394
Epoch 157
Validation auc = 0.631925
Epoch 158
Validation auc = 0.624883
Epoch 159
Loss = 5.2242e-01, PNorm = 1.8472, GNorm = 2.0432, lr_0 = 7.7095e-04
Validation auc = 0.624883
Epoch 160
Validation auc = 0.631455
Epoch 161
Validation auc = 0.631925
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.627230
Epoch 164
Loss = 4.6460e-01, PNorm = 1.8620, GNorm = 3.7189, lr_0 = 7.6436e-04
Validation auc = 0.622535
Epoch 165
Validation auc = 0.627230
Epoch 166
Validation auc = 0.631455
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.635211
Epoch 169
Loss = 5.0627e-01, PNorm = 1.8764, GNorm = 1.9645, lr_0 = 7.5782e-04
Validation auc = 0.632394
Epoch 170
Validation auc = 0.626291
Epoch 171
Validation auc = 0.623474
Epoch 172
Validation auc = 0.624883
Epoch 173
Validation auc = 0.623944
Epoch 174
Loss = 4.6819e-01, PNorm = 1.8919, GNorm = 4.9349, lr_0 = 7.5134e-04
Validation auc = 0.623005
Epoch 175
Validation auc = 0.621596
Epoch 176
Validation auc = 0.621596
Epoch 177
Validation auc = 0.621127
Epoch 178
Validation auc = 0.619718
Epoch 179
Loss = 5.9508e-01, PNorm = 1.9073, GNorm = 5.9804, lr_0 = 7.4492e-04
Validation auc = 0.620188
Epoch 180
Validation auc = 0.620657
Epoch 181
Validation auc = 0.619718
Epoch 182
Validation auc = 0.615493
Epoch 183
Validation auc = 0.611737
Epoch 184
Loss = 4.6142e-01, PNorm = 1.9222, GNorm = 2.9292, lr_0 = 7.3855e-04
Validation auc = 0.603756
Epoch 185
Validation auc = 0.612207
Epoch 186
Validation auc = 0.621596
Epoch 187
Validation auc = 0.623474
Epoch 188
Validation auc = 0.623005
Epoch 189
Loss = 4.5728e-01, PNorm = 1.9382, GNorm = 10.5237, lr_0 = 7.3224e-04
Validation auc = 0.612207
Epoch 190
Validation auc = 0.595305
Epoch 191
Validation auc = 0.610798
Epoch 192
Validation auc = 0.621127
Epoch 193
Validation auc = 0.628638
Epoch 194
Loss = 5.0626e-01, PNorm = 1.9568, GNorm = 2.4030, lr_0 = 7.2598e-04
Validation auc = 0.629108
Epoch 195
Validation auc = 0.623474
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.613146
Epoch 198
Validation auc = 0.622535
Epoch 199
Loss = 5.2629e-01, PNorm = 1.9746, GNorm = 4.1390, lr_0 = 7.1977e-04
Validation auc = 0.627230
Epoch 200
Validation auc = 0.629577
Epoch 201
Validation auc = 0.626761
Epoch 202
Validation auc = 0.625352
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 4.4494e-01, PNorm = 1.9880, GNorm = 5.8401, lr_0 = 7.1362e-04
Validation auc = 0.617371
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.625822
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.626291
Epoch 209
Loss = 4.4793e-01, PNorm = 2.0015, GNorm = 4.1221, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.611268
Epoch 211
Validation auc = 0.615023
Epoch 212
Validation auc = 0.619718
Epoch 213
Validation auc = 0.619249
Epoch 214
Loss = 4.5595e-01, PNorm = 2.0164, GNorm = 2.2597, lr_0 = 7.0147e-04
Validation auc = 0.616432
Epoch 215
Validation auc = 0.612207
Epoch 216
Validation auc = 0.611268
Epoch 217
Validation auc = 0.611268
Epoch 218
Validation auc = 0.613146
Epoch 219
Loss = 5.4764e-01, PNorm = 2.0305, GNorm = 2.4295, lr_0 = 6.9548e-04
Validation auc = 0.617840
Epoch 220
Validation auc = 0.616901
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.608920
Epoch 223
Validation auc = 0.607981
Epoch 224
Loss = 5.1581e-01, PNorm = 2.0457, GNorm = 4.1545, lr_0 = 6.8953e-04
Validation auc = 0.607042
Epoch 225
Validation auc = 0.607512
Epoch 226
Validation auc = 0.607512
Epoch 227
Validation auc = 0.604225
Epoch 228
Validation auc = 0.605634
Epoch 229
Loss = 4.6100e-01, PNorm = 2.0605, GNorm = 4.7992, lr_0 = 6.8364e-04
Validation auc = 0.604695
Epoch 230
Validation auc = 0.607042
Epoch 231
Validation auc = 0.608451
Epoch 232
Validation auc = 0.607042
Epoch 233
Validation auc = 0.604695
Epoch 234
Loss = 4.3256e-01, PNorm = 2.0748, GNorm = 2.9833, lr_0 = 6.7779e-04
Validation auc = 0.600469
Epoch 235
Validation auc = 0.601408
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.605164
Epoch 238
Validation auc = 0.603756
Epoch 239
Loss = 4.7455e-01, PNorm = 2.0878, GNorm = 12.2312, lr_0 = 6.7200e-04
Validation auc = 0.604225
Epoch 240
Validation auc = 0.602817
Epoch 241
Validation auc = 0.602347
Epoch 242
Validation auc = 0.595775
Epoch 243
Validation auc = 0.595775
Epoch 244
Loss = 4.5767e-01, PNorm = 2.1021, GNorm = 10.3734, lr_0 = 6.6625e-04
Validation auc = 0.601878
Epoch 245
Validation auc = 0.603756
Epoch 246
Validation auc = 0.607512
Epoch 247
Validation auc = 0.606573
Epoch 248
Validation auc = 0.606103
Epoch 249
Loss = 3.7712e-01, PNorm = 2.1153, GNorm = 2.0079, lr_0 = 6.6056e-04
Validation auc = 0.600939
Epoch 250
Validation auc = 0.601408
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.611268
Epoch 254
Loss = 4.0122e-01, PNorm = 2.1275, GNorm = 7.8925, lr_0 = 6.5491e-04
Validation auc = 0.612207
Epoch 255
Validation auc = 0.614085
Epoch 256
Validation auc = 0.619249
Epoch 257
Validation auc = 0.627230
Epoch 258
Validation auc = 0.629108
Epoch 259
Loss = 5.0651e-01, PNorm = 2.1409, GNorm = 11.1900, lr_0 = 6.4931e-04
Validation auc = 0.629108
Epoch 260
Validation auc = 0.625352
Epoch 261
Validation auc = 0.624883
Epoch 262
Validation auc = 0.627230
Epoch 263
Validation auc = 0.631455
Epoch 264
Loss = 4.4343e-01, PNorm = 2.1545, GNorm = 3.8836, lr_0 = 6.4376e-04
Validation auc = 0.631455
Epoch 265
Validation auc = 0.632864
Epoch 266
Validation auc = 0.628169
Epoch 267
Validation auc = 0.617371
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.9540e-01, PNorm = 2.1671, GNorm = 12.7025, lr_0 = 6.3826e-04
Validation auc = 0.616901
Epoch 270
Validation auc = 0.626761
Epoch 271
Validation auc = 0.629108
Epoch 272
Validation auc = 0.625822
Epoch 273
Validation auc = 0.623944
Epoch 274
Loss = 4.1755e-01, PNorm = 2.1797, GNorm = 4.7348, lr_0 = 6.3280e-04
Validation auc = 0.619249
Epoch 275
Validation auc = 0.620188
Epoch 276
Validation auc = 0.622066
Epoch 277
Validation auc = 0.620657
Epoch 278
Validation auc = 0.621596
Epoch 279
Loss = 4.8533e-01, PNorm = 2.1929, GNorm = 1.6743, lr_0 = 6.2739e-04
Validation auc = 0.614554
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.611268
Epoch 282
Validation auc = 0.613146
Epoch 283
Validation auc = 0.611737
Epoch 284
Loss = 4.9482e-01, PNorm = 2.2061, GNorm = 4.5575, lr_0 = 6.2203e-04
Validation auc = 0.609390
Epoch 285
Validation auc = 0.609390
Epoch 286
Validation auc = 0.610798
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.624883
Epoch 289
Loss = 4.7036e-01, PNorm = 2.2202, GNorm = 11.6922, lr_0 = 6.1671e-04
Validation auc = 0.618779
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.599531
Epoch 292
Validation auc = 0.607981
Epoch 293
Validation auc = 0.615023
Epoch 294
Loss = 4.2979e-01, PNorm = 2.2357, GNorm = 1.9840, lr_0 = 6.1144e-04
Validation auc = 0.615962
Epoch 295
Validation auc = 0.622066
Epoch 296
Validation auc = 0.623005
Epoch 297
Validation auc = 0.617840
Epoch 298
Validation auc = 0.607512
Epoch 299
Loss = 4.8357e-01, PNorm = 2.2506, GNorm = 11.6837, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.668545 on epoch 46
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763396
Ensemble test auc = 0.763396
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.526291
Epoch 2
Validation auc = 0.595775
Epoch 3
Validation auc = 0.616432
Epoch 4
Loss = 8.9002e-01, PNorm = 1.4291, GNorm = 4.0367, lr_0 = 6.5000e-04
Validation auc = 0.620657
Epoch 5
Validation auc = 0.617840
Epoch 6
Validation auc = 0.600469
Epoch 7
Validation auc = 0.579812
Epoch 8
Validation auc = 0.566667
Epoch 9
Loss = 7.1503e-01, PNorm = 1.4282, GNorm = 7.6215, lr_0 = 9.9743e-04
Validation auc = 0.560094
Epoch 10
Validation auc = 0.591080
Epoch 11
Validation auc = 0.607981
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.631455
Epoch 14
Loss = 7.9794e-01, PNorm = 1.4294, GNorm = 6.9497, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.630047
Epoch 17
Validation auc = 0.622535
Epoch 18
Validation auc = 0.621596
Epoch 19
Loss = 7.5931e-01, PNorm = 1.4310, GNorm = 6.2350, lr_0 = 9.8045e-04
Validation auc = 0.644601
Epoch 20
Validation auc = 0.651643
Epoch 21
Validation auc = 0.653991
Epoch 22
Validation auc = 0.654930
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 7.1392e-01, PNorm = 1.4344, GNorm = 3.4367, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.632864
Epoch 26
Validation auc = 0.655399
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.666197
Epoch 29
Loss = 6.2379e-01, PNorm = 1.4394, GNorm = 10.5504, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.661033
Epoch 31
Validation auc = 0.649765
Epoch 32
Validation auc = 0.647418
Epoch 33
Validation auc = 0.648826
Epoch 34
Loss = 6.6233e-01, PNorm = 1.4452, GNorm = 3.2789, lr_0 = 9.5552e-04
Validation auc = 0.650704
Epoch 35
Validation auc = 0.650704
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.646009
Epoch 38
Validation auc = 0.619718
Epoch 39
Loss = 7.0203e-01, PNorm = 1.4530, GNorm = 22.3715, lr_0 = 9.4735e-04
Validation auc = 0.631455
Epoch 40
Validation auc = 0.652582
Epoch 41
Validation auc = 0.652113
Epoch 42
Validation auc = 0.652582
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 6.5477e-01, PNorm = 1.4635, GNorm = 8.6677, lr_0 = 9.3925e-04
Validation auc = 0.647418
Epoch 45
Validation auc = 0.648357
Epoch 46
Validation auc = 0.642254
Epoch 47
Validation auc = 0.649765
Epoch 48
Validation auc = 0.650704
Epoch 49
Loss = 6.5148e-01, PNorm = 1.4737, GNorm = 2.2508, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.653521
Epoch 51
Validation auc = 0.649296
Epoch 52
Validation auc = 0.646948
Epoch 53
Validation auc = 0.653521
Epoch 54
Loss = 6.3232e-01, PNorm = 1.4837, GNorm = 3.7184, lr_0 = 9.2326e-04
Validation auc = 0.653991
Epoch 55
Validation auc = 0.651174
Epoch 56
Validation auc = 0.652582
Epoch 57
Validation auc = 0.649296
Epoch 58
Validation auc = 0.635211
Epoch 59
Loss = 6.9187e-01, PNorm = 1.4947, GNorm = 4.2505, lr_0 = 9.1537e-04
Validation auc = 0.638498
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.646009
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.641784
Epoch 64
Loss = 6.2390e-01, PNorm = 1.5069, GNorm = 3.5178, lr_0 = 9.0754e-04
Validation auc = 0.639906
Epoch 65
Validation auc = 0.638498
Epoch 66
Validation auc = 0.634742
Epoch 67
Validation auc = 0.636620
Epoch 68
Validation auc = 0.638967
Epoch 69
Loss = 6.4042e-01, PNorm = 1.5201, GNorm = 2.9448, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.640845
Epoch 71
Validation auc = 0.642723
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.642254
Epoch 74
Loss = 5.3469e-01, PNorm = 1.5349, GNorm = 3.7440, lr_0 = 8.9209e-04
Validation auc = 0.639906
Epoch 75
Validation auc = 0.638967
Epoch 76
Validation auc = 0.642254
Epoch 77
Validation auc = 0.642723
Epoch 78
Validation auc = 0.647887
Epoch 79
Loss = 5.4584e-01, PNorm = 1.5498, GNorm = 3.2190, lr_0 = 8.8447e-04
Validation auc = 0.650704
Epoch 80
Validation auc = 0.656338
Epoch 81
Validation auc = 0.657277
Epoch 82
Validation auc = 0.657277
Epoch 83
Validation auc = 0.658216
Epoch 84
Loss = 5.6912e-01, PNorm = 1.5657, GNorm = 6.0016, lr_0 = 8.7691e-04
Validation auc = 0.655399
Epoch 85
Validation auc = 0.652582
Epoch 86
Validation auc = 0.651643
Epoch 87
Validation auc = 0.648826
Epoch 88
Validation auc = 0.642723
Epoch 89
Loss = 6.0589e-01, PNorm = 1.5800, GNorm = 9.8105, lr_0 = 8.6941e-04
Validation auc = 0.638028
Epoch 90
Validation auc = 0.637089
Epoch 91
Validation auc = 0.635211
Epoch 92
Validation auc = 0.640376
Epoch 93
Validation auc = 0.634742
Epoch 94
Loss = 5.8899e-01, PNorm = 1.5949, GNorm = 4.0679, lr_0 = 8.6198e-04
Validation auc = 0.628638
Epoch 95
Validation auc = 0.628169
Epoch 96
Validation auc = 0.629577
Epoch 97
Validation auc = 0.634272
Epoch 98
Validation auc = 0.634272
Epoch 99
Loss = 6.4498e-01, PNorm = 1.6095, GNorm = 3.6033, lr_0 = 8.5461e-04
Validation auc = 0.636620
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.638028
Epoch 102
Validation auc = 0.640845
Epoch 103
Validation auc = 0.648826
Epoch 104
Loss = 5.0838e-01, PNorm = 1.6245, GNorm = 5.5436, lr_0 = 8.4730e-04
Validation auc = 0.649296
Epoch 105
Validation auc = 0.649296
Epoch 106
Validation auc = 0.646948
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.647887
Epoch 109
Loss = 6.0135e-01, PNorm = 1.6385, GNorm = 10.0876, lr_0 = 8.4006e-04
Validation auc = 0.653991
Epoch 110
Validation auc = 0.655869
Epoch 111
Validation auc = 0.653052
Epoch 112
Validation auc = 0.648357
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.5959e-01, PNorm = 1.6550, GNorm = 2.1901, lr_0 = 8.3288e-04
Validation auc = 0.641315
Epoch 115
Validation auc = 0.641784
Epoch 116
Validation auc = 0.649296
Epoch 117
Validation auc = 0.650235
Epoch 118
Validation auc = 0.649296
Epoch 119
Loss = 4.8686e-01, PNorm = 1.6699, GNorm = 7.3992, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.638498
Epoch 121
Validation auc = 0.638967
Epoch 122
Validation auc = 0.634742
Epoch 123
Validation auc = 0.629577
Epoch 124
Loss = 5.3711e-01, PNorm = 1.6842, GNorm = 4.6572, lr_0 = 8.1870e-04
Validation auc = 0.625352
Epoch 125
Validation auc = 0.622066
Epoch 126
Validation auc = 0.623474
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.624413
Epoch 129
Loss = 5.3962e-01, PNorm = 1.7003, GNorm = 6.6183, lr_0 = 8.1170e-04
Validation auc = 0.630047
Epoch 130
Validation auc = 0.627700
Epoch 131
Validation auc = 0.623474
Epoch 132
Validation auc = 0.622066
Epoch 133
Validation auc = 0.623005
Epoch 134
Loss = 4.9323e-01, PNorm = 1.7170, GNorm = 2.1253, lr_0 = 8.0476e-04
Validation auc = 0.618779
Epoch 135
Validation auc = 0.619718
Epoch 136
Validation auc = 0.616901
Epoch 137
Validation auc = 0.617371
Epoch 138
Validation auc = 0.623474
Epoch 139
Loss = 4.7290e-01, PNorm = 1.7348, GNorm = 6.8837, lr_0 = 7.9788e-04
Validation auc = 0.625352
Epoch 140
Validation auc = 0.621596
Epoch 141
Validation auc = 0.611268
Epoch 142
Validation auc = 0.610329
Epoch 143
Validation auc = 0.611268
Epoch 144
Loss = 5.6028e-01, PNorm = 1.7492, GNorm = 10.1114, lr_0 = 7.9106e-04
Validation auc = 0.624883
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.630047
Epoch 147
Validation auc = 0.624413
Epoch 148
Validation auc = 0.620188
Epoch 149
Loss = 4.8610e-01, PNorm = 1.7644, GNorm = 2.6663, lr_0 = 7.8430e-04
Validation auc = 0.615962
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.621127
Epoch 152
Validation auc = 0.627700
Epoch 153
Validation auc = 0.627230
Epoch 154
Loss = 5.3185e-01, PNorm = 1.7813, GNorm = 5.8497, lr_0 = 7.7759e-04
Validation auc = 0.621596
Epoch 155
Validation auc = 0.621127
Epoch 156
Validation auc = 0.623944
Epoch 157
Validation auc = 0.622066
Epoch 158
Validation auc = 0.621596
Epoch 159
Loss = 5.3777e-01, PNorm = 1.7987, GNorm = 2.7051, lr_0 = 7.7095e-04
Validation auc = 0.625352
Epoch 160
Validation auc = 0.630986
Epoch 161
Validation auc = 0.632394
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.622066
Epoch 164
Loss = 5.5631e-01, PNorm = 1.8151, GNorm = 2.2916, lr_0 = 7.6436e-04
Validation auc = 0.626291
Epoch 165
Validation auc = 0.630516
Epoch 166
Validation auc = 0.633803
Epoch 167
Validation auc = 0.631455
Epoch 168
Validation auc = 0.626291
Epoch 169
Loss = 5.4654e-01, PNorm = 1.8315, GNorm = 3.1377, lr_0 = 7.5782e-04
Validation auc = 0.621127
Epoch 170
Validation auc = 0.618310
Epoch 171
Validation auc = 0.612676
Epoch 172
Validation auc = 0.606573
Epoch 173
Validation auc = 0.608920
Epoch 174
Loss = 4.8314e-01, PNorm = 1.8448, GNorm = 8.5251, lr_0 = 7.5134e-04
Validation auc = 0.624413
Epoch 175
Validation auc = 0.629108
Epoch 176
Validation auc = 0.626761
Epoch 177
Validation auc = 0.618310
Epoch 178
Validation auc = 0.611737
Epoch 179
Loss = 5.5229e-01, PNorm = 1.8599, GNorm = 12.6957, lr_0 = 7.4492e-04
Validation auc = 0.612207
Epoch 180
Validation auc = 0.624413
Epoch 181
Validation auc = 0.626291
Epoch 182
Validation auc = 0.625352
Epoch 183
Validation auc = 0.624413
Epoch 184
Loss = 4.5125e-01, PNorm = 1.8768, GNorm = 6.7077, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.623005
Epoch 186
Validation auc = 0.622535
Epoch 187
Validation auc = 0.623005
Epoch 188
Validation auc = 0.623944
Epoch 189
Loss = 5.2748e-01, PNorm = 1.8913, GNorm = 2.0649, lr_0 = 7.3224e-04
Validation auc = 0.623944
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.623944
Epoch 192
Validation auc = 0.623944
Epoch 193
Validation auc = 0.623005
Epoch 194
Loss = 5.0230e-01, PNorm = 1.9070, GNorm = 4.0767, lr_0 = 7.2598e-04
Validation auc = 0.621596
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.621127
Epoch 197
Validation auc = 0.622066
Epoch 198
Validation auc = 0.622066
Epoch 199
Loss = 5.0119e-01, PNorm = 1.9223, GNorm = 4.3186, lr_0 = 7.1977e-04
Validation auc = 0.623005
Epoch 200
Validation auc = 0.620188
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.625822
Epoch 203
Validation auc = 0.630047
Epoch 204
Loss = 4.6681e-01, PNorm = 1.9378, GNorm = 5.7504, lr_0 = 7.1362e-04
Validation auc = 0.630047
Epoch 205
Validation auc = 0.625352
Epoch 206
Validation auc = 0.616432
Epoch 207
Validation auc = 0.614085
Epoch 208
Validation auc = 0.616432
Epoch 209
Loss = 4.8262e-01, PNorm = 1.9509, GNorm = 2.3205, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.621127
Epoch 211
Validation auc = 0.620657
Epoch 212
Validation auc = 0.620188
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 5.0314e-01, PNorm = 1.9636, GNorm = 3.7614, lr_0 = 7.0147e-04
Validation auc = 0.618779
Epoch 215
Validation auc = 0.624413
Epoch 216
Validation auc = 0.625822
Epoch 217
Validation auc = 0.627230
Epoch 218
Validation auc = 0.626291
Epoch 219
Loss = 4.7672e-01, PNorm = 1.9752, GNorm = 1.5886, lr_0 = 6.9548e-04
Validation auc = 0.625822
Epoch 220
Validation auc = 0.629108
Epoch 221
Validation auc = 0.632864
Epoch 222
Validation auc = 0.628638
Epoch 223
Validation auc = 0.623944
Epoch 224
Loss = 5.0140e-01, PNorm = 1.9884, GNorm = 3.9429, lr_0 = 6.8953e-04
Validation auc = 0.618310
Epoch 225
Validation auc = 0.612207
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 4.6945e-01, PNorm = 2.0016, GNorm = 1.7480, lr_0 = 6.8364e-04
Validation auc = 0.619249
Epoch 230
Validation auc = 0.627700
Epoch 231
Validation auc = 0.627230
Epoch 232
Validation auc = 0.614554
Epoch 233
Validation auc = 0.614085
Epoch 234
Loss = 4.5319e-01, PNorm = 2.0157, GNorm = 2.2302, lr_0 = 6.7779e-04
Validation auc = 0.615493
Epoch 235
Validation auc = 0.614085
Epoch 236
Validation auc = 0.613615
Epoch 237
Validation auc = 0.610329
Epoch 238
Validation auc = 0.614554
Epoch 239
Loss = 5.5543e-01, PNorm = 2.0304, GNorm = 4.0976, lr_0 = 6.7200e-04
Validation auc = 0.618310
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.616901
Epoch 243
Validation auc = 0.620188
Epoch 244
Loss = 4.6077e-01, PNorm = 2.0444, GNorm = 2.0932, lr_0 = 6.6625e-04
Validation auc = 0.615962
Epoch 245
Validation auc = 0.614085
Epoch 246
Validation auc = 0.614554
Epoch 247
Validation auc = 0.614554
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 3.7316e-01, PNorm = 2.0575, GNorm = 2.2499, lr_0 = 6.6056e-04
Validation auc = 0.615962
Epoch 250
Validation auc = 0.611737
Epoch 251
Validation auc = 0.611268
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.606103
Epoch 254
Loss = 4.5584e-01, PNorm = 2.0734, GNorm = 1.9323, lr_0 = 6.5491e-04
Validation auc = 0.603756
Epoch 255
Validation auc = 0.604225
Epoch 256
Validation auc = 0.611737
Epoch 257
Validation auc = 0.616432
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.7913e-01, PNorm = 2.0878, GNorm = 4.3173, lr_0 = 6.4931e-04
Validation auc = 0.603286
Epoch 260
Validation auc = 0.583568
Epoch 261
Validation auc = 0.584507
Epoch 262
Validation auc = 0.603286
Epoch 263
Validation auc = 0.612207
Epoch 264
Loss = 5.4076e-01, PNorm = 2.1027, GNorm = 3.4054, lr_0 = 6.4376e-04
Validation auc = 0.619249
Epoch 265
Validation auc = 0.621596
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.601878
Epoch 268
Validation auc = 0.589202
Epoch 269
Loss = 4.9927e-01, PNorm = 2.1162, GNorm = 18.1983, lr_0 = 6.3826e-04
Validation auc = 0.598592
Epoch 270
Validation auc = 0.615023
Epoch 271
Validation auc = 0.621596
Epoch 272
Validation auc = 0.620188
Epoch 273
Validation auc = 0.612676
Epoch 274
Loss = 4.8956e-01, PNorm = 2.1308, GNorm = 5.0171, lr_0 = 6.3280e-04
Validation auc = 0.600469
Epoch 275
Validation auc = 0.596244
Epoch 276
Validation auc = 0.600469
Epoch 277
Validation auc = 0.617840
Epoch 278
Validation auc = 0.623474
Epoch 279
Loss = 4.5735e-01, PNorm = 2.1453, GNorm = 1.9631, lr_0 = 6.2739e-04
Validation auc = 0.623944
Epoch 280
Validation auc = 0.625352
Epoch 281
Validation auc = 0.618779
Epoch 282
Validation auc = 0.615023
Epoch 283
Validation auc = 0.616432
Epoch 284
Loss = 4.2443e-01, PNorm = 2.1609, GNorm = 1.6603, lr_0 = 6.2203e-04
Validation auc = 0.621596
Epoch 285
Validation auc = 0.626761
Epoch 286
Validation auc = 0.631455
Epoch 287
Validation auc = 0.631925
Epoch 288
Validation auc = 0.630516
Epoch 289
Loss = 4.4061e-01, PNorm = 2.1744, GNorm = 2.3760, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.611268
Epoch 291
Validation auc = 0.610798
Epoch 292
Validation auc = 0.613146
Epoch 293
Validation auc = 0.613146
Epoch 294
Loss = 4.1185e-01, PNorm = 2.1870, GNorm = 3.5609, lr_0 = 6.1144e-04
Validation auc = 0.608451
Epoch 295
Validation auc = 0.613615
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620188
Epoch 298
Validation auc = 0.624883
Epoch 299
Loss = 4.0083e-01, PNorm = 2.2016, GNorm = 5.2025, lr_0 = 6.0621e-04
Validation auc = 0.620188
Model 0 best validation auc = 0.667136 on epoch 29
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738712
Ensemble test auc = 0.738712
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448826
Epoch 1
Validation auc = 0.529577
Epoch 2
Validation auc = 0.601408
Epoch 3
Validation auc = 0.622066
Epoch 4
Loss = 8.7747e-01, PNorm = 1.4290, GNorm = 11.6400, lr_0 = 6.5000e-04
Validation auc = 0.625352
Epoch 5
Validation auc = 0.623944
Epoch 6
Validation auc = 0.601408
Epoch 7
Validation auc = 0.571831
Epoch 8
Validation auc = 0.535211
Epoch 9
Loss = 7.5734e-01, PNorm = 1.4279, GNorm = 21.6296, lr_0 = 9.9743e-04
Validation auc = 0.562911
Epoch 10
Validation auc = 0.630047
Epoch 11
Validation auc = 0.638498
Epoch 12
Validation auc = 0.641784
Epoch 13
Validation auc = 0.642254
Epoch 14
Loss = 7.4017e-01, PNorm = 1.4296, GNorm = 6.4194, lr_0 = 9.8890e-04
Validation auc = 0.626291
Epoch 15
Validation auc = 0.582629
Epoch 16
Validation auc = 0.593427
Epoch 17
Validation auc = 0.633803
Epoch 18
Validation auc = 0.649296
Epoch 19
Loss = 6.4545e-01, PNorm = 1.4342, GNorm = 4.6084, lr_0 = 9.8045e-04
Validation auc = 0.657277
Epoch 20
Validation auc = 0.664789
Epoch 21
Validation auc = 0.669014
Epoch 22
Validation auc = 0.665728
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.8967e-01, PNorm = 1.4400, GNorm = 8.3603, lr_0 = 9.7207e-04
Validation auc = 0.663380
Epoch 25
Validation auc = 0.666667
Epoch 26
Validation auc = 0.670423
Epoch 27
Validation auc = 0.670423
Epoch 28
Validation auc = 0.668545
Epoch 29
Loss = 6.6099e-01, PNorm = 1.4469, GNorm = 3.8109, lr_0 = 9.6376e-04
Validation auc = 0.660563
Epoch 30
Validation auc = 0.656808
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.652113
Epoch 33
Validation auc = 0.649765
Epoch 34
Loss = 6.7488e-01, PNorm = 1.4560, GNorm = 9.4243, lr_0 = 9.5552e-04
Validation auc = 0.650235
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.641315
Epoch 37
Validation auc = 0.641315
Epoch 38
Validation auc = 0.645540
Epoch 39
Loss = 6.3886e-01, PNorm = 1.4666, GNorm = 7.9414, lr_0 = 9.4735e-04
Validation auc = 0.646479
Epoch 40
Validation auc = 0.644601
Epoch 41
Validation auc = 0.645070
Epoch 42
Validation auc = 0.646479
Epoch 43
Validation auc = 0.638498
Epoch 44
Loss = 6.5562e-01, PNorm = 1.4799, GNorm = 13.9690, lr_0 = 9.3925e-04
Validation auc = 0.636150
Epoch 45
Validation auc = 0.653052
Epoch 46
Validation auc = 0.659155
Epoch 47
Validation auc = 0.657746
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 7.2345e-01, PNorm = 1.4949, GNorm = 3.6937, lr_0 = 9.3122e-04
Validation auc = 0.652582
Epoch 50
Validation auc = 0.641784
Epoch 51
Validation auc = 0.645540
Epoch 52
Validation auc = 0.653521
Epoch 53
Validation auc = 0.659155
Epoch 54
Loss = 5.6287e-01, PNorm = 1.5111, GNorm = 4.3445, lr_0 = 9.2326e-04
Validation auc = 0.659155
Epoch 55
Validation auc = 0.657746
Epoch 56
Validation auc = 0.659624
Epoch 57
Validation auc = 0.655869
Epoch 58
Validation auc = 0.659155
Epoch 59
Loss = 6.4545e-01, PNorm = 1.5265, GNorm = 12.4395, lr_0 = 9.1537e-04
Validation auc = 0.662911
Epoch 60
Validation auc = 0.661502
Epoch 61
Validation auc = 0.656338
Epoch 62
Validation auc = 0.654460
Epoch 63
Validation auc = 0.657746
Epoch 64
Loss = 5.4086e-01, PNorm = 1.5412, GNorm = 3.2408, lr_0 = 9.0754e-04
Validation auc = 0.659155
Epoch 65
Validation auc = 0.659624
Epoch 66
Validation auc = 0.657277
Epoch 67
Validation auc = 0.658685
Epoch 68
Validation auc = 0.655869
Epoch 69
Loss = 6.9216e-01, PNorm = 1.5551, GNorm = 8.7539, lr_0 = 8.9978e-04
Validation auc = 0.654460
Epoch 70
Validation auc = 0.652113
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.639437
Epoch 74
Loss = 5.2329e-01, PNorm = 1.5695, GNorm = 5.2800, lr_0 = 8.9209e-04
Validation auc = 0.634742
Epoch 75
Validation auc = 0.625352
Epoch 76
Validation auc = 0.625352
Epoch 77
Validation auc = 0.629108
Epoch 78
Validation auc = 0.638028
Epoch 79
Loss = 5.6018e-01, PNorm = 1.5831, GNorm = 5.7023, lr_0 = 8.8447e-04
Validation auc = 0.637089
Epoch 80
Validation auc = 0.631925
Epoch 81
Validation auc = 0.629108
Epoch 82
Validation auc = 0.628638
Epoch 83
Validation auc = 0.630986
Epoch 84
Loss = 5.5772e-01, PNorm = 1.5975, GNorm = 2.2552, lr_0 = 8.7691e-04
Validation auc = 0.636150
Epoch 85
Validation auc = 0.637559
Epoch 86
Validation auc = 0.638028
Epoch 87
Validation auc = 0.642254
Epoch 88
Validation auc = 0.640376
Epoch 89
Loss = 5.7159e-01, PNorm = 1.6126, GNorm = 4.0034, lr_0 = 8.6941e-04
Validation auc = 0.643192
Epoch 90
Validation auc = 0.644601
Epoch 91
Validation auc = 0.643192
Epoch 92
Validation auc = 0.646479
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.8491e-01, PNorm = 1.6292, GNorm = 7.3193, lr_0 = 8.6198e-04
Validation auc = 0.637089
Epoch 95
Validation auc = 0.645070
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.647418
Epoch 98
Validation auc = 0.649296
Epoch 99
Loss = 6.8677e-01, PNorm = 1.6481, GNorm = 5.1562, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648357
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.650704
Epoch 103
Validation auc = 0.650235
Epoch 104
Loss = 5.3923e-01, PNorm = 1.6638, GNorm = 2.8457, lr_0 = 8.4730e-04
Validation auc = 0.649765
Epoch 105
Validation auc = 0.648826
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.637089
Epoch 109
Loss = 5.4007e-01, PNorm = 1.6794, GNorm = 8.5800, lr_0 = 8.4006e-04
Validation auc = 0.639437
Epoch 110
Validation auc = 0.635681
Epoch 111
Validation auc = 0.630986
Epoch 112
Validation auc = 0.626291
Epoch 113
Validation auc = 0.625352
Epoch 114
Loss = 6.5116e-01, PNorm = 1.6975, GNorm = 6.2920, lr_0 = 8.3288e-04
Validation auc = 0.622535
Epoch 115
Validation auc = 0.620657
Epoch 116
Validation auc = 0.618779
Epoch 117
Validation auc = 0.624413
Epoch 118
Validation auc = 0.628169
Epoch 119
Loss = 5.1446e-01, PNorm = 1.7162, GNorm = 3.7998, lr_0 = 8.2576e-04
Validation auc = 0.624883
Epoch 120
Validation auc = 0.619249
Epoch 121
Validation auc = 0.615023
Epoch 122
Validation auc = 0.611268
Epoch 123
Validation auc = 0.623005
Epoch 124
Loss = 5.2709e-01, PNorm = 1.7349, GNorm = 3.1369, lr_0 = 8.1870e-04
Validation auc = 0.629108
Epoch 125
Validation auc = 0.629108
Epoch 126
Validation auc = 0.618779
Epoch 127
Validation auc = 0.613615
Epoch 128
Validation auc = 0.616432
Epoch 129
Loss = 5.0650e-01, PNorm = 1.7539, GNorm = 3.6746, lr_0 = 8.1170e-04
Validation auc = 0.624413
Epoch 130
Validation auc = 0.621127
Epoch 131
Validation auc = 0.612676
Epoch 132
Validation auc = 0.606573
Epoch 133
Validation auc = 0.603756
Epoch 134
Loss = 4.4230e-01, PNorm = 1.7730, GNorm = 2.3606, lr_0 = 8.0476e-04
Validation auc = 0.606103
Epoch 135
Validation auc = 0.615023
Epoch 136
Validation auc = 0.617840
Epoch 137
Validation auc = 0.629108
Epoch 138
Validation auc = 0.629108
Epoch 139
Loss = 4.2597e-01, PNorm = 1.7913, GNorm = 6.6244, lr_0 = 7.9788e-04
Validation auc = 0.623005
Epoch 140
Validation auc = 0.611268
Epoch 141
Validation auc = 0.608920
Epoch 142
Validation auc = 0.616432
Epoch 143
Validation auc = 0.622535
Epoch 144
Loss = 5.1468e-01, PNorm = 1.8116, GNorm = 4.2343, lr_0 = 7.9106e-04
Validation auc = 0.618779
Epoch 145
Validation auc = 0.616901
Epoch 146
Validation auc = 0.616901
Epoch 147
Validation auc = 0.622066
Epoch 148
Validation auc = 0.623944
Epoch 149
Loss = 4.3519e-01, PNorm = 1.8305, GNorm = 1.6552, lr_0 = 7.8430e-04
Validation auc = 0.621127
Epoch 150
Validation auc = 0.616432
Epoch 151
Validation auc = 0.609390
Epoch 152
Validation auc = 0.614554
Epoch 153
Validation auc = 0.624883
Epoch 154
Loss = 5.4260e-01, PNorm = 1.8494, GNorm = 9.4148, lr_0 = 7.7759e-04
Validation auc = 0.622066
Epoch 155
Validation auc = 0.607981
Epoch 156
Validation auc = 0.605164
Epoch 157
Validation auc = 0.608451
Epoch 158
Validation auc = 0.618310
Epoch 159
Loss = 5.0708e-01, PNorm = 1.8658, GNorm = 9.6305, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.622066
Epoch 161
Validation auc = 0.619718
Epoch 162
Validation auc = 0.607042
Epoch 163
Validation auc = 0.607981
Epoch 164
Loss = 5.2964e-01, PNorm = 1.8824, GNorm = 10.0716, lr_0 = 7.6436e-04
Validation auc = 0.609859
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622535
Epoch 167
Validation auc = 0.624413
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 4.4706e-01, PNorm = 1.8999, GNorm = 3.3576, lr_0 = 7.5782e-04
Validation auc = 0.613146
Epoch 170
Validation auc = 0.605164
Epoch 171
Validation auc = 0.601408
Epoch 172
Validation auc = 0.601408
Epoch 173
Validation auc = 0.607042
Epoch 174
Loss = 4.6437e-01, PNorm = 1.9183, GNorm = 5.4743, lr_0 = 7.5134e-04
Validation auc = 0.612676
Epoch 175
Validation auc = 0.610329
Epoch 176
Validation auc = 0.605164
Epoch 177
Validation auc = 0.602817
Epoch 178
Validation auc = 0.604695
Epoch 179
Loss = 5.7599e-01, PNorm = 1.9354, GNorm = 4.2680, lr_0 = 7.4492e-04
Validation auc = 0.604225
Epoch 180
Validation auc = 0.612207
Epoch 181
Validation auc = 0.615023
Epoch 182
Validation auc = 0.616432
Epoch 183
Validation auc = 0.618310
Epoch 184
Loss = 4.3760e-01, PNorm = 1.9507, GNorm = 7.3285, lr_0 = 7.3855e-04
Validation auc = 0.617840
Epoch 185
Validation auc = 0.619718
Epoch 186
Validation auc = 0.619718
Epoch 187
Validation auc = 0.619249
Epoch 188
Validation auc = 0.615023
Epoch 189
Loss = 5.7545e-01, PNorm = 1.9646, GNorm = 5.5943, lr_0 = 7.3224e-04
Validation auc = 0.622535
Epoch 190
Validation auc = 0.628638
Epoch 191
Validation auc = 0.633333
Epoch 192
Validation auc = 0.630986
Epoch 193
Validation auc = 0.622066
Epoch 194
Loss = 4.9667e-01, PNorm = 1.9789, GNorm = 11.7837, lr_0 = 7.2598e-04
Validation auc = 0.614554
Epoch 195
Validation auc = 0.609390
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.622535
Epoch 198
Validation auc = 0.624413
Epoch 199
Loss = 5.4778e-01, PNorm = 1.9945, GNorm = 5.9563, lr_0 = 7.1977e-04
Validation auc = 0.620188
Epoch 200
Validation auc = 0.612676
Epoch 201
Validation auc = 0.607512
Epoch 202
Validation auc = 0.606103
Epoch 203
Validation auc = 0.609390
Epoch 204
Loss = 4.4265e-01, PNorm = 2.0100, GNorm = 3.2897, lr_0 = 7.1362e-04
Validation auc = 0.618310
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.618310
Epoch 207
Validation auc = 0.607512
Epoch 208
Validation auc = 0.592019
Epoch 209
Loss = 5.0472e-01, PNorm = 2.0267, GNorm = 3.6067, lr_0 = 7.0752e-04
Validation auc = 0.599531
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.614554
Epoch 212
Validation auc = 0.616432
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0920e-01, PNorm = 2.0410, GNorm = 7.2328, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.600469
Epoch 216
Validation auc = 0.602347
Epoch 217
Validation auc = 0.614085
Epoch 218
Validation auc = 0.623005
Epoch 219
Loss = 5.1532e-01, PNorm = 2.0537, GNorm = 4.2836, lr_0 = 6.9548e-04
Validation auc = 0.630516
Epoch 220
Validation auc = 0.630047
Epoch 221
Validation auc = 0.624883
Epoch 222
Validation auc = 0.615493
Epoch 223
Validation auc = 0.615962
Epoch 224
Loss = 4.7181e-01, PNorm = 2.0676, GNorm = 3.9062, lr_0 = 6.8953e-04
Validation auc = 0.620657
Epoch 225
Validation auc = 0.626291
Epoch 226
Validation auc = 0.623944
Epoch 227
Validation auc = 0.617840
Epoch 228
Validation auc = 0.609859
Epoch 229
Loss = 4.5178e-01, PNorm = 2.0819, GNorm = 11.4126, lr_0 = 6.8364e-04
Validation auc = 0.594836
Epoch 230
Validation auc = 0.612207
Epoch 231
Validation auc = 0.620188
Epoch 232
Validation auc = 0.628169
Epoch 233
Validation auc = 0.630986
Epoch 234
Loss = 4.4684e-01, PNorm = 2.0960, GNorm = 5.5317, lr_0 = 6.7779e-04
Validation auc = 0.623474
Epoch 235
Validation auc = 0.612676
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.596244
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 4.3306e-01, PNorm = 2.1094, GNorm = 2.1902, lr_0 = 6.7200e-04
Validation auc = 0.617840
Epoch 240
Validation auc = 0.619718
Epoch 241
Validation auc = 0.616432
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.607042
Epoch 244
Loss = 4.5992e-01, PNorm = 2.1232, GNorm = 10.5495, lr_0 = 6.6625e-04
Validation auc = 0.603756
Epoch 245
Validation auc = 0.604225
Epoch 246
Validation auc = 0.605634
Epoch 247
Validation auc = 0.607981
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 4.4883e-01, PNorm = 2.1372, GNorm = 3.6986, lr_0 = 6.6056e-04
Validation auc = 0.601878
Epoch 250
Validation auc = 0.602817
Epoch 251
Validation auc = 0.607042
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.608451
Epoch 254
Loss = 3.7876e-01, PNorm = 2.1496, GNorm = 3.9989, lr_0 = 6.5491e-04
Validation auc = 0.595775
Epoch 255
Validation auc = 0.591080
Epoch 256
Validation auc = 0.599531
Epoch 257
Validation auc = 0.604225
Epoch 258
Validation auc = 0.607981
Epoch 259
Loss = 4.3806e-01, PNorm = 2.1641, GNorm = 1.9899, lr_0 = 6.4931e-04
Validation auc = 0.611737
Epoch 260
Validation auc = 0.608920
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.602817
Epoch 263
Validation auc = 0.606573
Epoch 264
Loss = 4.5648e-01, PNorm = 2.1774, GNorm = 2.6885, lr_0 = 6.4376e-04
Validation auc = 0.612676
Epoch 265
Validation auc = 0.610329
Epoch 266
Validation auc = 0.607512
Epoch 267
Validation auc = 0.606573
Epoch 268
Validation auc = 0.605634
Epoch 269
Loss = 4.1254e-01, PNorm = 2.1914, GNorm = 1.5003, lr_0 = 6.3826e-04
Validation auc = 0.609859
Epoch 270
Validation auc = 0.609859
Epoch 271
Validation auc = 0.612207
Epoch 272
Validation auc = 0.615493
Epoch 273
Validation auc = 0.615023
Epoch 274
Loss = 3.6474e-01, PNorm = 2.2062, GNorm = 2.9267, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.613615
Epoch 276
Validation auc = 0.619718
Epoch 277
Validation auc = 0.620188
Epoch 278
Validation auc = 0.620188
Epoch 279
Loss = 4.6479e-01, PNorm = 2.2217, GNorm = 3.2680, lr_0 = 6.2739e-04
Validation auc = 0.619249
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.612676
Epoch 283
Validation auc = 0.619718
Epoch 284
Loss = 4.3319e-01, PNorm = 2.2364, GNorm = 11.6455, lr_0 = 6.2203e-04
Validation auc = 0.623944
Epoch 285
Validation auc = 0.623005
Epoch 286
Validation auc = 0.621596
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.616432
Epoch 289
Loss = 4.2920e-01, PNorm = 2.2504, GNorm = 2.1937, lr_0 = 6.1671e-04
Validation auc = 0.617840
Epoch 290
Validation auc = 0.615962
Epoch 291
Validation auc = 0.616432
Epoch 292
Validation auc = 0.616901
Epoch 293
Validation auc = 0.614085
Epoch 294
Loss = 4.3296e-01, PNorm = 2.2634, GNorm = 5.7647, lr_0 = 6.1144e-04
Validation auc = 0.616432
Epoch 295
Validation auc = 0.616432
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.616432
Epoch 298
Validation auc = 0.615023
Epoch 299
Loss = 4.9385e-01, PNorm = 2.2774, GNorm = 3.1794, lr_0 = 6.0621e-04
Validation auc = 0.611268
Model 0 best validation auc = 0.670423 on epoch 26
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.737508
Ensemble test auc = 0.737508
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.445070
Epoch 1
Validation auc = 0.516432
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.619718
Epoch 4
Loss = 8.6175e-01, PNorm = 1.4295, GNorm = 9.8903, lr_0 = 6.5000e-04
Validation auc = 0.621596
Epoch 5
Validation auc = 0.615962
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.593427
Epoch 8
Validation auc = 0.609390
Epoch 9
Loss = 7.2887e-01, PNorm = 1.4293, GNorm = 5.1671, lr_0 = 9.9743e-04
Validation auc = 0.625352
Epoch 10
Validation auc = 0.627700
Epoch 11
Validation auc = 0.622066
Epoch 12
Validation auc = 0.619249
Epoch 13
Validation auc = 0.625352
Epoch 14
Loss = 6.2964e-01, PNorm = 1.4296, GNorm = 3.2417, lr_0 = 9.8890e-04
Validation auc = 0.635681
Epoch 15
Validation auc = 0.642254
Epoch 16
Validation auc = 0.644131
Epoch 17
Validation auc = 0.635681
Epoch 18
Validation auc = 0.608451
Epoch 19
Loss = 7.0285e-01, PNorm = 1.4324, GNorm = 15.1518, lr_0 = 9.8045e-04
Validation auc = 0.636150
Epoch 20
Validation auc = 0.658216
Epoch 21
Validation auc = 0.660094
Epoch 22
Validation auc = 0.661972
Epoch 23
Validation auc = 0.647418
Epoch 24
Loss = 6.9004e-01, PNorm = 1.4383, GNorm = 7.9876, lr_0 = 9.7207e-04
Validation auc = 0.608451
Epoch 25
Validation auc = 0.612207
Epoch 26
Validation auc = 0.649765
Epoch 27
Validation auc = 0.660563
Epoch 28
Validation auc = 0.658685
Epoch 29
Loss = 7.4691e-01, PNorm = 1.4464, GNorm = 14.1696, lr_0 = 9.6376e-04
Validation auc = 0.657277
Epoch 30
Validation auc = 0.648357
Epoch 31
Validation auc = 0.646009
Epoch 32
Validation auc = 0.646479
Epoch 33
Validation auc = 0.648357
Epoch 34
Loss = 5.7090e-01, PNorm = 1.4553, GNorm = 9.9850, lr_0 = 9.5552e-04
Validation auc = 0.652113
Epoch 35
Validation auc = 0.651174
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.649296
Epoch 38
Validation auc = 0.646948
Epoch 39
Loss = 7.4363e-01, PNorm = 1.4665, GNorm = 7.4394, lr_0 = 9.4735e-04
Validation auc = 0.645540
Epoch 40
Validation auc = 0.646948
Epoch 41
Validation auc = 0.647887
Epoch 42
Validation auc = 0.645540
Epoch 43
Validation auc = 0.647418
Epoch 44
Loss = 6.1128e-01, PNorm = 1.4789, GNorm = 1.9874, lr_0 = 9.3925e-04
Validation auc = 0.644601
Epoch 45
Validation auc = 0.654930
Epoch 46
Validation auc = 0.657277
Epoch 47
Validation auc = 0.659624
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 6.9178e-01, PNorm = 1.4937, GNorm = 7.2918, lr_0 = 9.3122e-04
Validation auc = 0.654930
Epoch 50
Validation auc = 0.657277
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.660563
Epoch 53
Validation auc = 0.662441
Epoch 54
Loss = 5.7939e-01, PNorm = 1.5111, GNorm = 3.8258, lr_0 = 9.2326e-04
Validation auc = 0.660094
Epoch 55
Validation auc = 0.660563
Epoch 56
Validation auc = 0.660563
Epoch 57
Validation auc = 0.656808
Epoch 58
Validation auc = 0.656338
Epoch 59
Loss = 5.5960e-01, PNorm = 1.5282, GNorm = 2.7920, lr_0 = 9.1537e-04
Validation auc = 0.655869
Epoch 60
Validation auc = 0.652582
Epoch 61
Validation auc = 0.648826
Epoch 62
Validation auc = 0.649765
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.7131e-01, PNorm = 1.5445, GNorm = 2.2971, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.640845
Epoch 66
Validation auc = 0.623474
Epoch 67
Validation auc = 0.623944
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 5.7218e-01, PNorm = 1.5610, GNorm = 15.7256, lr_0 = 8.9978e-04
Validation auc = 0.638498
Epoch 70
Validation auc = 0.635211
Epoch 71
Validation auc = 0.633803
Epoch 72
Validation auc = 0.626761
Epoch 73
Validation auc = 0.625822
Epoch 74
Loss = 5.6865e-01, PNorm = 1.5783, GNorm = 3.9537, lr_0 = 8.9209e-04
Validation auc = 0.632394
Epoch 75
Validation auc = 0.635681
Epoch 76
Validation auc = 0.638967
Epoch 77
Validation auc = 0.635211
Epoch 78
Validation auc = 0.632394
Epoch 79
Loss = 5.9813e-01, PNorm = 1.5936, GNorm = 5.3912, lr_0 = 8.8447e-04
Validation auc = 0.636150
Epoch 80
Validation auc = 0.636150
Epoch 81
Validation auc = 0.635681
Epoch 82
Validation auc = 0.636620
Epoch 83
Validation auc = 0.629577
Epoch 84
Loss = 5.4697e-01, PNorm = 1.6097, GNorm = 2.3019, lr_0 = 8.7691e-04
Validation auc = 0.629577
Epoch 85
Validation auc = 0.636150
Epoch 86
Validation auc = 0.635681
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.1169e-01, PNorm = 1.6288, GNorm = 5.7475, lr_0 = 8.6941e-04
Validation auc = 0.633803
Epoch 90
Validation auc = 0.636150
Epoch 91
Validation auc = 0.641784
Epoch 92
Validation auc = 0.645540
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.3058e-01, PNorm = 1.6460, GNorm = 5.0314, lr_0 = 8.6198e-04
Validation auc = 0.635211
Epoch 95
Validation auc = 0.630047
Epoch 96
Validation auc = 0.637559
Epoch 97
Validation auc = 0.646479
Epoch 98
Validation auc = 0.650235
Epoch 99
Loss = 5.9156e-01, PNorm = 1.6672, GNorm = 3.7639, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648826
Epoch 101
Validation auc = 0.642254
Epoch 102
Validation auc = 0.641784
Epoch 103
Validation auc = 0.641315
Epoch 104
Loss = 5.6042e-01, PNorm = 1.6870, GNorm = 3.3836, lr_0 = 8.4730e-04
Validation auc = 0.644131
Epoch 105
Validation auc = 0.643662
Epoch 106
Validation auc = 0.635681
Epoch 107
Validation auc = 0.630047
Epoch 108
Validation auc = 0.630986
Epoch 109
Loss = 5.1369e-01, PNorm = 1.7068, GNorm = 5.0888, lr_0 = 8.4006e-04
Validation auc = 0.632394
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.638498
Epoch 112
Validation auc = 0.641315
Epoch 113
Validation auc = 0.647887
Epoch 114
Loss = 5.9683e-01, PNorm = 1.7247, GNorm = 6.4243, lr_0 = 8.3288e-04
Validation auc = 0.648826
Epoch 115
Validation auc = 0.646009
Epoch 116
Validation auc = 0.649765
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.654930
Epoch 119
Loss = 5.2193e-01, PNorm = 1.7433, GNorm = 5.7873, lr_0 = 8.2576e-04
Validation auc = 0.649765
Epoch 120
Validation auc = 0.648826
Epoch 121
Validation auc = 0.646009
Epoch 122
Validation auc = 0.646948
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 4.7757e-01, PNorm = 1.7618, GNorm = 3.1774, lr_0 = 8.1870e-04
Validation auc = 0.654460
Epoch 125
Validation auc = 0.651174
Epoch 126
Validation auc = 0.648826
Epoch 127
Validation auc = 0.644601
Epoch 128
Validation auc = 0.644601
Epoch 129
Loss = 5.0572e-01, PNorm = 1.7815, GNorm = 2.1676, lr_0 = 8.1170e-04
Validation auc = 0.648357
Epoch 130
Validation auc = 0.647418
Epoch 131
Validation auc = 0.646948
Epoch 132
Validation auc = 0.642254
Epoch 133
Validation auc = 0.642254
Epoch 134
Loss = 4.9536e-01, PNorm = 1.7994, GNorm = 7.9884, lr_0 = 8.0476e-04
Validation auc = 0.645070
Epoch 135
Validation auc = 0.646948
Epoch 136
Validation auc = 0.647887
Epoch 137
Validation auc = 0.642254
Epoch 138
Validation auc = 0.643192
Epoch 139
Loss = 4.3653e-01, PNorm = 1.8156, GNorm = 3.6865, lr_0 = 7.9788e-04
Validation auc = 0.642723
Epoch 140
Validation auc = 0.642723
Epoch 141
Validation auc = 0.640845
Epoch 142
Validation auc = 0.645070
Epoch 143
Validation auc = 0.641315
Epoch 144
Loss = 5.0451e-01, PNorm = 1.8323, GNorm = 10.1169, lr_0 = 7.9106e-04
Validation auc = 0.641315
Epoch 145
Validation auc = 0.639906
Epoch 146
Validation auc = 0.638967
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.633333
Epoch 149
Loss = 4.9467e-01, PNorm = 1.8468, GNorm = 3.2730, lr_0 = 7.8430e-04
Validation auc = 0.633333
Epoch 150
Validation auc = 0.635211
Epoch 151
Validation auc = 0.634742
Epoch 152
Validation auc = 0.631925
Epoch 153
Validation auc = 0.631925
Epoch 154
Loss = 4.9852e-01, PNorm = 1.8632, GNorm = 3.9552, lr_0 = 7.7759e-04
Validation auc = 0.628638
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.621596
Epoch 157
Validation auc = 0.624413
Epoch 158
Validation auc = 0.629108
Epoch 159
Loss = 5.4676e-01, PNorm = 1.8805, GNorm = 2.3784, lr_0 = 7.7095e-04
Validation auc = 0.631455
Epoch 160
Validation auc = 0.629108
Epoch 161
Validation auc = 0.625822
Epoch 162
Validation auc = 0.623005
Epoch 163
Validation auc = 0.632394
Epoch 164
Loss = 4.6790e-01, PNorm = 1.8961, GNorm = 5.2984, lr_0 = 7.6436e-04
Validation auc = 0.633333
Epoch 165
Validation auc = 0.634742
Epoch 166
Validation auc = 0.635681
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.627230
Epoch 169
Loss = 4.9866e-01, PNorm = 1.9133, GNorm = 9.7473, lr_0 = 7.5782e-04
Validation auc = 0.623474
Epoch 170
Validation auc = 0.633333
Epoch 171
Validation auc = 0.638498
Epoch 172
Validation auc = 0.638498
Epoch 173
Validation auc = 0.639437
Epoch 174
Loss = 5.3776e-01, PNorm = 1.9296, GNorm = 12.7343, lr_0 = 7.5134e-04
Validation auc = 0.632394
Epoch 175
Validation auc = 0.637089
Epoch 176
Validation auc = 0.642723
Epoch 177
Validation auc = 0.645070
Epoch 178
Validation auc = 0.644601
Epoch 179
Loss = 5.0140e-01, PNorm = 1.9431, GNorm = 5.5699, lr_0 = 7.4492e-04
Validation auc = 0.641315
Epoch 180
Validation auc = 0.638498
Epoch 181
Validation auc = 0.627700
Epoch 182
Validation auc = 0.623474
Epoch 183
Validation auc = 0.623474
Epoch 184
Loss = 4.6924e-01, PNorm = 1.9581, GNorm = 11.8972, lr_0 = 7.3855e-04
Validation auc = 0.636620
Epoch 185
Validation auc = 0.645070
Epoch 186
Validation auc = 0.646009
Epoch 187
Validation auc = 0.638498
Epoch 188
Validation auc = 0.624883
Epoch 189
Loss = 5.4845e-01, PNorm = 1.9744, GNorm = 7.4787, lr_0 = 7.3224e-04
Validation auc = 0.611737
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.635211
Epoch 192
Validation auc = 0.636150
Epoch 193
Validation auc = 0.634272
Epoch 194
Loss = 4.1914e-01, PNorm = 1.9920, GNorm = 1.6382, lr_0 = 7.2598e-04
Validation auc = 0.627700
Epoch 195
Validation auc = 0.605634
Epoch 196
Validation auc = 0.611268
Epoch 197
Validation auc = 0.630516
Epoch 198
Validation auc = 0.631925
Epoch 199
Loss = 5.2276e-01, PNorm = 2.0118, GNorm = 9.1670, lr_0 = 7.1977e-04
Validation auc = 0.632864
Epoch 200
Validation auc = 0.630516
Epoch 201
Validation auc = 0.619249
Epoch 202
Validation auc = 0.615023
Epoch 203
Validation auc = 0.623005
Epoch 204
Loss = 4.7839e-01, PNorm = 2.0292, GNorm = 3.7737, lr_0 = 7.1362e-04
Validation auc = 0.628638
Epoch 205
Validation auc = 0.630516
Epoch 206
Validation auc = 0.630047
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.617371
Epoch 209
Loss = 3.9895e-01, PNorm = 2.0454, GNorm = 2.0530, lr_0 = 7.0752e-04
Validation auc = 0.614085
Epoch 210
Validation auc = 0.616432
Epoch 211
Validation auc = 0.623474
Epoch 212
Validation auc = 0.627230
Epoch 213
Validation auc = 0.627230
Epoch 214
Loss = 3.8763e-01, PNorm = 2.0601, GNorm = 3.6068, lr_0 = 7.0147e-04
Validation auc = 0.626761
Epoch 215
Validation auc = 0.618310
Epoch 216
Validation auc = 0.611737
Epoch 217
Validation auc = 0.616901
Epoch 218
Validation auc = 0.627700
Epoch 219
Loss = 4.4816e-01, PNorm = 2.0762, GNorm = 7.5172, lr_0 = 6.9548e-04
Validation auc = 0.628169
Epoch 220
Validation auc = 0.626761
Epoch 221
Validation auc = 0.623005
Epoch 222
Validation auc = 0.607981
Epoch 223
Validation auc = 0.592488
Epoch 224
Loss = 4.9433e-01, PNorm = 2.0915, GNorm = 11.7102, lr_0 = 6.8953e-04
Validation auc = 0.613146
Epoch 225
Validation auc = 0.625822
Epoch 226
Validation auc = 0.628169
Epoch 227
Validation auc = 0.626291
Epoch 228
Validation auc = 0.620657
Epoch 229
Loss = 4.2976e-01, PNorm = 2.1075, GNorm = 5.8313, lr_0 = 6.8364e-04
Validation auc = 0.600469
Epoch 230
Validation auc = 0.604225
Epoch 231
Validation auc = 0.613615
Epoch 232
Validation auc = 0.617840
Epoch 233
Validation auc = 0.619718
Epoch 234
Loss = 4.6041e-01, PNorm = 2.1195, GNorm = 11.5113, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.607981
Epoch 236
Validation auc = 0.602817
Epoch 237
Validation auc = 0.608920
Epoch 238
Validation auc = 0.612207
Epoch 239
Loss = 5.3084e-01, PNorm = 2.1310, GNorm = 2.6874, lr_0 = 6.7200e-04
Validation auc = 0.616432
Epoch 240
Validation auc = 0.617371
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.619718
Epoch 243
Validation auc = 0.624413
Epoch 244
Loss = 4.0250e-01, PNorm = 2.1435, GNorm = 3.3085, lr_0 = 6.6625e-04
Validation auc = 0.625352
Epoch 245
Validation auc = 0.618779
Epoch 246
Validation auc = 0.627700
Epoch 247
Validation auc = 0.632394
Epoch 248
Validation auc = 0.631455
Epoch 249
Loss = 4.5627e-01, PNorm = 2.1566, GNorm = 6.6590, lr_0 = 6.6056e-04
Validation auc = 0.633333
Epoch 250
Validation auc = 0.630047
Epoch 251
Validation auc = 0.624413
Epoch 252
Validation auc = 0.619249
Epoch 253
Validation auc = 0.618310
Epoch 254
Loss = 4.6079e-01, PNorm = 2.1699, GNorm = 8.4167, lr_0 = 6.5491e-04
Validation auc = 0.619718
Epoch 255
Validation auc = 0.625352
Epoch 256
Validation auc = 0.632864
Epoch 257
Validation auc = 0.632394
Epoch 258
Validation auc = 0.633333
Epoch 259
Loss = 4.3186e-01, PNorm = 2.1855, GNorm = 5.6929, lr_0 = 6.4931e-04
Validation auc = 0.625352
Epoch 260
Validation auc = 0.615493
Epoch 261
Validation auc = 0.610798
Epoch 262
Validation auc = 0.612676
Epoch 263
Validation auc = 0.619249
Epoch 264
Loss = 4.5001e-01, PNorm = 2.1993, GNorm = 2.1289, lr_0 = 6.4376e-04
Validation auc = 0.629577
Epoch 265
Validation auc = 0.630047
Epoch 266
Validation auc = 0.629108
Epoch 267
Validation auc = 0.615023
Epoch 268
Validation auc = 0.612207
Epoch 269
Loss = 4.6391e-01, PNorm = 2.2132, GNorm = 14.4515, lr_0 = 6.3826e-04
Validation auc = 0.613146
Epoch 270
Validation auc = 0.621127
Epoch 271
Validation auc = 0.622535
Epoch 272
Validation auc = 0.620657
Epoch 273
Validation auc = 0.616901
Epoch 274
Loss = 4.3740e-01, PNorm = 2.2273, GNorm = 1.9484, lr_0 = 6.3280e-04
Validation auc = 0.615493
Epoch 275
Validation auc = 0.610798
Epoch 276
Validation auc = 0.610329
Epoch 277
Validation auc = 0.609859
Epoch 278
Validation auc = 0.612676
Epoch 279
Loss = 4.6897e-01, PNorm = 2.2417, GNorm = 1.5468, lr_0 = 6.2739e-04
Validation auc = 0.615493
Epoch 280
Validation auc = 0.616432
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.611737
Epoch 283
Validation auc = 0.607981
Epoch 284
Loss = 3.4064e-01, PNorm = 2.2553, GNorm = 2.4138, lr_0 = 6.2203e-04
Validation auc = 0.611737
Epoch 285
Validation auc = 0.612207
Epoch 286
Validation auc = 0.618310
Epoch 287
Validation auc = 0.622066
Epoch 288
Validation auc = 0.623005
Epoch 289
Loss = 4.2598e-01, PNorm = 2.2688, GNorm = 1.8360, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.615493
Epoch 291
Validation auc = 0.614085
Epoch 292
Validation auc = 0.611268
Epoch 293
Validation auc = 0.601878
Epoch 294
Loss = 4.4504e-01, PNorm = 2.2811, GNorm = 2.6127, lr_0 = 6.1144e-04
Validation auc = 0.604695
Epoch 295
Validation auc = 0.607512
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.622535
Epoch 298
Validation auc = 0.624413
Epoch 299
Loss = 4.7429e-01, PNorm = 2.2941, GNorm = 3.8363, lr_0 = 6.0621e-04
Validation auc = 0.623944
Model 0 best validation auc = 0.662441 on epoch 53
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.771824
Ensemble test auc = 0.771824
10-fold cross validation
	Seed 0 ==> test auc = 0.757977
	Seed 1 ==> test auc = 0.762191
	Seed 2 ==> test auc = 0.738110
	Seed 3 ==> test auc = 0.749548
	Seed 4 ==> test auc = 0.748344
	Seed 5 ==> test auc = 0.763998
	Seed 6 ==> test auc = 0.763396
	Seed 7 ==> test auc = 0.738712
	Seed 8 ==> test auc = 0.737508
	Seed 9 ==> test auc = 0.771824
Overall test auc = 0.753161 +/- 0.011798
Elapsed time = 0:03:26
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 900,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.528169
Epoch 2
Validation auc = 0.605634
Epoch 3
Validation auc = 0.625822
Epoch 4
Loss = 9.4056e-01, PNorm = 1.4303, GNorm = 22.0848, lr_0 = 6.5000e-04
Validation auc = 0.636620
Epoch 5
Validation auc = 0.635211
Epoch 6
Validation auc = 0.627230
Epoch 7
Validation auc = 0.608451
Epoch 8
Validation auc = 0.545540
Epoch 9
Loss = 7.1977e-01, PNorm = 1.4307, GNorm = 26.2779, lr_0 = 9.9743e-04
Validation auc = 0.529108
Epoch 10
Validation auc = 0.571831
Epoch 11
Validation auc = 0.607512
Epoch 12
Validation auc = 0.632394
Epoch 13
Validation auc = 0.638967
Epoch 14
Loss = 8.7430e-01, PNorm = 1.4340, GNorm = 9.2496, lr_0 = 9.8890e-04
Validation auc = 0.637089
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.626291
Epoch 17
Validation auc = 0.614554
Epoch 18
Validation auc = 0.613146
Epoch 19
Loss = 7.6802e-01, PNorm = 1.4366, GNorm = 3.4015, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.644131
Epoch 21
Validation auc = 0.646479
Epoch 22
Validation auc = 0.645540
Epoch 23
Validation auc = 0.644131
Epoch 24
Loss = 6.2216e-01, PNorm = 1.4409, GNorm = 3.6027, lr_0 = 9.7207e-04
Validation auc = 0.633803
Epoch 25
Validation auc = 0.630986
Epoch 26
Validation auc = 0.636150
Epoch 27
Validation auc = 0.646948
Epoch 28
Validation auc = 0.642254
Epoch 29
Loss = 6.8867e-01, PNorm = 1.4482, GNorm = 8.7239, lr_0 = 9.6376e-04
Validation auc = 0.642254
Epoch 30
Validation auc = 0.641784
Epoch 31
Validation auc = 0.641315
Epoch 32
Validation auc = 0.638498
Epoch 33
Validation auc = 0.634272
Epoch 34
Loss = 6.0594e-01, PNorm = 1.4573, GNorm = 2.8582, lr_0 = 9.5552e-04
Validation auc = 0.643192
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.648357
Epoch 37
Validation auc = 0.648357
Epoch 38
Validation auc = 0.643662
Epoch 39
Loss = 6.2159e-01, PNorm = 1.4679, GNorm = 7.2957, lr_0 = 9.4735e-04
Validation auc = 0.637559
Epoch 40
Validation auc = 0.645540
Epoch 41
Validation auc = 0.651643
Epoch 42
Validation auc = 0.649765
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 5.8461e-01, PNorm = 1.4795, GNorm = 4.5868, lr_0 = 9.3925e-04
Validation auc = 0.649765
Epoch 45
Validation auc = 0.651174
Epoch 46
Validation auc = 0.652582
Epoch 47
Validation auc = 0.654930
Epoch 48
Validation auc = 0.657746
Epoch 49
Loss = 7.1284e-01, PNorm = 1.4917, GNorm = 4.0948, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.651643
Epoch 51
Validation auc = 0.652582
Epoch 52
Validation auc = 0.654930
Epoch 53
Validation auc = 0.659624
Epoch 54
Loss = 6.8887e-01, PNorm = 1.5050, GNorm = 2.3852, lr_0 = 9.2326e-04
Validation auc = 0.662441
Epoch 55
Validation auc = 0.661033
Epoch 56
Validation auc = 0.658216
Epoch 57
Validation auc = 0.652582
Epoch 58
Validation auc = 0.641784
Epoch 59
Loss = 7.0062e-01, PNorm = 1.5194, GNorm = 2.8062, lr_0 = 9.1537e-04
Validation auc = 0.641784
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.640376
Epoch 62
Validation auc = 0.646009
Epoch 63
Validation auc = 0.646948
Epoch 64
Loss = 6.3910e-01, PNorm = 1.5342, GNorm = 21.4910, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.638967
Epoch 66
Validation auc = 0.625822
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 6.1615e-01, PNorm = 1.5511, GNorm = 6.3125, lr_0 = 8.9978e-04
Validation auc = 0.643662
Epoch 70
Validation auc = 0.645540
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.642723
Epoch 73
Validation auc = 0.636620
Epoch 74
Loss = 5.6460e-01, PNorm = 1.5700, GNorm = 9.0728, lr_0 = 8.9209e-04
Validation auc = 0.635681
Epoch 75
Validation auc = 0.633333
Epoch 76
Validation auc = 0.624883
Epoch 77
Validation auc = 0.617840
Epoch 78
Validation auc = 0.633333
Epoch 79
Loss = 5.7754e-01, PNorm = 1.5863, GNorm = 6.1384, lr_0 = 8.8447e-04
Validation auc = 0.640845
Epoch 80
Validation auc = 0.641784
Epoch 81
Validation auc = 0.636620
Epoch 82
Validation auc = 0.629577
Epoch 83
Validation auc = 0.617840
Epoch 84
Loss = 5.9720e-01, PNorm = 1.6029, GNorm = 4.3477, lr_0 = 8.7691e-04
Validation auc = 0.615962
Epoch 85
Validation auc = 0.623944
Epoch 86
Validation auc = 0.627700
Epoch 87
Validation auc = 0.629108
Epoch 88
Validation auc = 0.626291
Epoch 89
Loss = 5.7503e-01, PNorm = 1.6173, GNorm = 2.5232, lr_0 = 8.6941e-04
Validation auc = 0.621596
Epoch 90
Validation auc = 0.613615
Epoch 91
Validation auc = 0.617840
Epoch 92
Validation auc = 0.626761
Epoch 93
Validation auc = 0.631455
Epoch 94
Loss = 4.8822e-01, PNorm = 1.6306, GNorm = 2.0238, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.638028
Epoch 96
Validation auc = 0.635681
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.644601
Epoch 99
Loss = 6.1321e-01, PNorm = 1.6451, GNorm = 11.1548, lr_0 = 8.5461e-04
Validation auc = 0.646009
Epoch 100
Validation auc = 0.646479
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.648357
Epoch 103
Validation auc = 0.643192
Epoch 104
Loss = 5.5898e-01, PNorm = 1.6597, GNorm = 2.4239, lr_0 = 8.4730e-04
Validation auc = 0.632864
Epoch 105
Validation auc = 0.635211
Epoch 106
Validation auc = 0.641315
Epoch 107
Validation auc = 0.646009
Epoch 108
Validation auc = 0.644601
Epoch 109
Loss = 5.5825e-01, PNorm = 1.6789, GNorm = 5.0277, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.626291
Epoch 112
Validation auc = 0.619249
Epoch 113
Validation auc = 0.628169
Epoch 114
Loss = 6.5484e-01, PNorm = 1.6966, GNorm = 9.0796, lr_0 = 8.3288e-04
Validation auc = 0.631925
Epoch 115
Validation auc = 0.628169
Epoch 116
Validation auc = 0.628638
Epoch 117
Validation auc = 0.628638
Epoch 118
Validation auc = 0.627700
Epoch 119
Loss = 5.1032e-01, PNorm = 1.7128, GNorm = 1.8174, lr_0 = 8.2576e-04
Validation auc = 0.627700
Epoch 120
Validation auc = 0.632864
Epoch 121
Validation auc = 0.636620
Epoch 122
Validation auc = 0.638028
Epoch 123
Validation auc = 0.634272
Epoch 124
Loss = 5.9140e-01, PNorm = 1.7304, GNorm = 6.1083, lr_0 = 8.1870e-04
Validation auc = 0.635681
Epoch 125
Validation auc = 0.639906
Epoch 126
Validation auc = 0.638967
Epoch 127
Validation auc = 0.636620
Epoch 128
Validation auc = 0.640845
Epoch 129
Loss = 5.2503e-01, PNorm = 1.7502, GNorm = 3.1892, lr_0 = 8.1170e-04
Validation auc = 0.639437
Epoch 130
Validation auc = 0.636620
Epoch 131
Validation auc = 0.632864
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.634272
Epoch 134
Loss = 5.0207e-01, PNorm = 1.7677, GNorm = 2.7749, lr_0 = 8.0476e-04
Validation auc = 0.638498
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.633803
Epoch 137
Validation auc = 0.633333
Epoch 138
Validation auc = 0.632394
Epoch 139
Loss = 4.4841e-01, PNorm = 1.7850, GNorm = 2.1570, lr_0 = 7.9788e-04
Validation auc = 0.630516
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623474
Epoch 142
Validation auc = 0.617371
Epoch 143
Validation auc = 0.620657
Epoch 144
Loss = 5.3854e-01, PNorm = 1.8003, GNorm = 6.7811, lr_0 = 7.9106e-04
Validation auc = 0.620188
Epoch 145
Validation auc = 0.619249
Epoch 146
Validation auc = 0.621127
Epoch 147
Validation auc = 0.621596
Epoch 148
Validation auc = 0.617840
Epoch 149
Loss = 4.9137e-01, PNorm = 1.8175, GNorm = 8.8740, lr_0 = 7.8430e-04
Validation auc = 0.620188
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.619718
Epoch 152
Validation auc = 0.623005
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.4145e-01, PNorm = 1.8350, GNorm = 5.5883, lr_0 = 7.7759e-04
Validation auc = 0.624883
Epoch 155
Validation auc = 0.627230
Epoch 156
Validation auc = 0.630516
Epoch 157
Validation auc = 0.632394
Epoch 158
Validation auc = 0.628638
Epoch 159
Loss = 5.2257e-01, PNorm = 1.8506, GNorm = 8.2009, lr_0 = 7.7095e-04
Validation auc = 0.622535
Epoch 160
Validation auc = 0.624883
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.631455
Epoch 163
Validation auc = 0.630986
Epoch 164
Loss = 5.4157e-01, PNorm = 1.8664, GNorm = 4.8389, lr_0 = 7.6436e-04
Validation auc = 0.629108
Epoch 165
Validation auc = 0.625822
Epoch 166
Validation auc = 0.629577
Epoch 167
Validation auc = 0.635681
Epoch 168
Validation auc = 0.639906
Epoch 169
Loss = 4.5079e-01, PNorm = 1.8834, GNorm = 7.1703, lr_0 = 7.5782e-04
Validation auc = 0.639437
Epoch 170
Validation auc = 0.628169
Epoch 171
Validation auc = 0.626761
Epoch 172
Validation auc = 0.625822
Epoch 173
Validation auc = 0.630047
Epoch 174
Loss = 5.4660e-01, PNorm = 1.9005, GNorm = 4.0945, lr_0 = 7.5134e-04
Validation auc = 0.632864
Epoch 175
Validation auc = 0.634272
Epoch 176
Validation auc = 0.634742
Epoch 177
Validation auc = 0.630516
Epoch 178
Validation auc = 0.623944
Epoch 179
Loss = 5.8416e-01, PNorm = 1.9165, GNorm = 2.6098, lr_0 = 7.4492e-04
Validation auc = 0.622066
Epoch 180
Validation auc = 0.619718
Epoch 181
Validation auc = 0.618779
Epoch 182
Validation auc = 0.617371
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.8244e-01, PNorm = 1.9329, GNorm = 13.2064, lr_0 = 7.3855e-04
Validation auc = 0.615023
Epoch 185
Validation auc = 0.615493
Epoch 186
Validation auc = 0.618779
Epoch 187
Validation auc = 0.615962
Epoch 188
Validation auc = 0.612676
Epoch 189
Loss = 5.5662e-01, PNorm = 1.9498, GNorm = 4.3900, lr_0 = 7.3224e-04
Validation auc = 0.606573
Epoch 190
Validation auc = 0.609390
Epoch 191
Validation auc = 0.610329
Epoch 192
Validation auc = 0.615962
Epoch 193
Validation auc = 0.618779
Epoch 194
Loss = 4.8580e-01, PNorm = 1.9647, GNorm = 2.0264, lr_0 = 7.2598e-04
Validation auc = 0.618779
Epoch 195
Validation auc = 0.618779
Epoch 196
Validation auc = 0.615023
Epoch 197
Validation auc = 0.616432
Epoch 198
Validation auc = 0.618779
Epoch 199
Loss = 4.8296e-01, PNorm = 1.9782, GNorm = 3.1841, lr_0 = 7.1977e-04
Validation auc = 0.620657
Epoch 200
Validation auc = 0.621596
Epoch 201
Validation auc = 0.618779
Epoch 202
Validation auc = 0.614085
Epoch 203
Validation auc = 0.607042
Epoch 204
Loss = 5.2158e-01, PNorm = 1.9923, GNorm = 8.6760, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.630047
Epoch 206
Validation auc = 0.632394
Epoch 207
Validation auc = 0.623474
Epoch 208
Validation auc = 0.615962
Epoch 209
Loss = 4.9721e-01, PNorm = 2.0060, GNorm = 3.2452, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.620657
Epoch 211
Validation auc = 0.618779
Epoch 212
Validation auc = 0.615023
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0016e-01, PNorm = 2.0203, GNorm = 2.0679, lr_0 = 7.0147e-04
Validation auc = 0.605634
Epoch 215
Validation auc = 0.615493
Epoch 216
Validation auc = 0.617371
Epoch 217
Validation auc = 0.617840
Epoch 218
Validation auc = 0.617371
Epoch 219
Loss = 4.9890e-01, PNorm = 2.0342, GNorm = 4.3782, lr_0 = 6.9548e-04
Validation auc = 0.614554
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.616432
Epoch 222
Validation auc = 0.616432
Epoch 223
Validation auc = 0.610329
Epoch 224
Loss = 4.8757e-01, PNorm = 2.0487, GNorm = 3.7888, lr_0 = 6.8953e-04
Validation auc = 0.608920
Epoch 225
Validation auc = 0.614554
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 5.0011e-01, PNorm = 2.0627, GNorm = 2.6757, lr_0 = 6.8364e-04
Validation auc = 0.615493
Epoch 230
Validation auc = 0.616901
Epoch 231
Validation auc = 0.616432
Epoch 232
Validation auc = 0.616901
Epoch 233
Validation auc = 0.616432
Epoch 234
Loss = 4.4191e-01, PNorm = 2.0777, GNorm = 2.5499, lr_0 = 6.7779e-04
Validation auc = 0.615023
Epoch 235
Validation auc = 0.615023
Epoch 236
Validation auc = 0.617371
Epoch 237
Validation auc = 0.618310
Epoch 238
Validation auc = 0.612676
Epoch 239
Loss = 4.7230e-01, PNorm = 2.0914, GNorm = 7.2927, lr_0 = 6.7200e-04
Validation auc = 0.608451
Epoch 240
Validation auc = 0.603286
Epoch 241
Validation auc = 0.609859
Epoch 242
Validation auc = 0.616432
Epoch 243
Validation auc = 0.623474
Epoch 244
Loss = 5.1483e-01, PNorm = 2.1072, GNorm = 9.7890, lr_0 = 6.6625e-04
Validation auc = 0.615023
Epoch 245
Validation auc = 0.598122
Epoch 246
Validation auc = 0.582160
Epoch 247
Validation auc = 0.586385
Epoch 248
Validation auc = 0.599061
Epoch 249
Loss = 4.8175e-01, PNorm = 2.1238, GNorm = 6.5962, lr_0 = 6.6056e-04
Validation auc = 0.613615
Epoch 250
Validation auc = 0.619249
Epoch 251
Validation auc = 0.615962
Epoch 252
Validation auc = 0.608451
Epoch 253
Validation auc = 0.589671
Epoch 254
Loss = 3.9802e-01, PNorm = 2.1385, GNorm = 3.5562, lr_0 = 6.5491e-04
Validation auc = 0.584507
Epoch 255
Validation auc = 0.587324
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.617840
Epoch 258
Validation auc = 0.621596
Epoch 259
Loss = 5.4380e-01, PNorm = 2.1560, GNorm = 2.1957, lr_0 = 6.4931e-04
Validation auc = 0.617840
Epoch 260
Validation auc = 0.613615
Epoch 261
Validation auc = 0.600000
Epoch 262
Validation auc = 0.596714
Epoch 263
Validation auc = 0.617840
Epoch 264
Loss = 5.0512e-01, PNorm = 2.1711, GNorm = 6.9123, lr_0 = 6.4376e-04
Validation auc = 0.628638
Epoch 265
Validation auc = 0.629577
Epoch 266
Validation auc = 0.625352
Epoch 267
Validation auc = 0.616432
Epoch 268
Validation auc = 0.608451
Epoch 269
Loss = 4.6812e-01, PNorm = 2.1849, GNorm = 17.5003, lr_0 = 6.3826e-04
Validation auc = 0.608920
Epoch 270
Validation auc = 0.617371
Epoch 271
Validation auc = 0.623005
Epoch 272
Validation auc = 0.623005
Epoch 273
Validation auc = 0.621596
Epoch 274
Loss = 4.3524e-01, PNorm = 2.1980, GNorm = 4.0883, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.608920
Epoch 276
Validation auc = 0.607981
Epoch 277
Validation auc = 0.615962
Epoch 278
Validation auc = 0.620657
Epoch 279
Loss = 4.5031e-01, PNorm = 2.2100, GNorm = 11.3446, lr_0 = 6.2739e-04
Validation auc = 0.621596
Epoch 280
Validation auc = 0.618310
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.607512
Epoch 283
Validation auc = 0.600469
Epoch 284
Loss = 5.0509e-01, PNorm = 2.2226, GNorm = 2.2394, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.607042
Epoch 286
Validation auc = 0.605634
Epoch 287
Validation auc = 0.605634
Epoch 288
Validation auc = 0.605164
Epoch 289
Loss = 4.3605e-01, PNorm = 2.2369, GNorm = 4.5856, lr_0 = 6.1671e-04
Validation auc = 0.606103
Epoch 290
Validation auc = 0.599061
Epoch 291
Validation auc = 0.594366
Epoch 292
Validation auc = 0.593427
Epoch 293
Validation auc = 0.592488
Epoch 294
Loss = 4.4008e-01, PNorm = 2.2503, GNorm = 7.2846, lr_0 = 6.1144e-04
Validation auc = 0.594366
Epoch 295
Validation auc = 0.594836
Epoch 296
Validation auc = 0.598592
Epoch 297
Validation auc = 0.602817
Epoch 298
Validation auc = 0.603756
Epoch 299
Loss = 4.7486e-01, PNorm = 2.2652, GNorm = 6.6148, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.662441 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.757977
Ensemble test auc = 0.757977
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.444131
Epoch 1
Validation auc = 0.518779
Epoch 2
Validation auc = 0.587793
Epoch 3
Validation auc = 0.615962
Epoch 4
Loss = 9.3629e-01, PNorm = 1.4292, GNorm = 18.3023, lr_0 = 6.5000e-04
Validation auc = 0.624883
Epoch 5
Validation auc = 0.622535
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.597653
Epoch 9
Loss = 8.1002e-01, PNorm = 1.4291, GNorm = 13.6560, lr_0 = 9.9743e-04
Validation auc = 0.615962
Epoch 10
Validation auc = 0.633803
Epoch 11
Validation auc = 0.639906
Epoch 12
Validation auc = 0.643192
Epoch 13
Validation auc = 0.646479
Epoch 14
Loss = 7.1090e-01, PNorm = 1.4301, GNorm = 3.1813, lr_0 = 9.8890e-04
Validation auc = 0.641315
Epoch 15
Validation auc = 0.618779
Epoch 16
Validation auc = 0.640376
Epoch 17
Validation auc = 0.652113
Epoch 18
Validation auc = 0.656808
Epoch 19
Loss = 7.6620e-01, PNorm = 1.4320, GNorm = 3.8707, lr_0 = 9.8045e-04
Validation auc = 0.658685
Epoch 20
Validation auc = 0.657746
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.647887
Epoch 23
Validation auc = 0.659624
Epoch 24
Loss = 6.5373e-01, PNorm = 1.4350, GNorm = 11.0248, lr_0 = 9.7207e-04
Validation auc = 0.661033
Epoch 25
Validation auc = 0.662441
Epoch 26
Validation auc = 0.663380
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.662911
Epoch 29
Loss = 7.2590e-01, PNorm = 1.4405, GNorm = 5.3949, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.669014
Epoch 31
Validation auc = 0.665728
Epoch 32
Validation auc = 0.649765
Epoch 33
Validation auc = 0.657277
Epoch 34
Loss = 6.9292e-01, PNorm = 1.4499, GNorm = 7.8174, lr_0 = 9.5552e-04
Validation auc = 0.661502
Epoch 35
Validation auc = 0.664319
Epoch 36
Validation auc = 0.663380
Epoch 37
Validation auc = 0.664319
Epoch 38
Validation auc = 0.656338
Epoch 39
Loss = 6.2026e-01, PNorm = 1.4601, GNorm = 4.3091, lr_0 = 9.4735e-04
Validation auc = 0.658685
Epoch 40
Validation auc = 0.665258
Epoch 41
Validation auc = 0.665728
Epoch 42
Validation auc = 0.668075
Epoch 43
Validation auc = 0.671362
Epoch 44
Loss = 6.5103e-01, PNorm = 1.4716, GNorm = 11.2650, lr_0 = 9.3925e-04
Validation auc = 0.673709
Epoch 45
Validation auc = 0.677934
Epoch 46
Validation auc = 0.669484
Epoch 47
Validation auc = 0.667136
Epoch 48
Validation auc = 0.671362
Epoch 49
Loss = 6.7881e-01, PNorm = 1.4859, GNorm = 3.9551, lr_0 = 9.3122e-04
Validation auc = 0.670892
Epoch 50
Validation auc = 0.655399
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 7.2866e-01, PNorm = 1.5017, GNorm = 3.7566, lr_0 = 9.2326e-04
Validation auc = 0.656338
Epoch 55
Validation auc = 0.656808
Epoch 56
Validation auc = 0.649765
Epoch 57
Validation auc = 0.643662
Epoch 58
Validation auc = 0.640845
Epoch 59
Loss = 6.4224e-01, PNorm = 1.5157, GNorm = 4.2897, lr_0 = 9.1537e-04
Validation auc = 0.643192
Epoch 60
Validation auc = 0.649296
Epoch 61
Validation auc = 0.650235
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.647887
Epoch 64
Loss = 5.7453e-01, PNorm = 1.5297, GNorm = 6.1798, lr_0 = 9.0754e-04
Validation auc = 0.636620
Epoch 65
Validation auc = 0.630986
Epoch 66
Validation auc = 0.630986
Epoch 67
Validation auc = 0.637089
Epoch 68
Validation auc = 0.641315
Epoch 69
Loss = 6.5169e-01, PNorm = 1.5434, GNorm = 3.2834, lr_0 = 8.9978e-04
Validation auc = 0.641315
Epoch 70
Validation auc = 0.641784
Epoch 71
Validation auc = 0.644601
Epoch 72
Validation auc = 0.647418
Epoch 73
Validation auc = 0.650704
Epoch 74
Loss = 5.4763e-01, PNorm = 1.5574, GNorm = 2.5384, lr_0 = 8.9209e-04
Validation auc = 0.652582
Epoch 75
Validation auc = 0.654460
Epoch 76
Validation auc = 0.653991
Epoch 77
Validation auc = 0.651643
Epoch 78
Validation auc = 0.650704
Epoch 79
Loss = 5.5094e-01, PNorm = 1.5720, GNorm = 3.6115, lr_0 = 8.8447e-04
Validation auc = 0.646009
Epoch 80
Validation auc = 0.641315
Epoch 81
Validation auc = 0.639906
Epoch 82
Validation auc = 0.638498
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 5.8377e-01, PNorm = 1.5890, GNorm = 2.7567, lr_0 = 8.7691e-04
Validation auc = 0.640376
Epoch 85
Validation auc = 0.635681
Epoch 86
Validation auc = 0.630986
Epoch 87
Validation auc = 0.630516
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.3790e-01, PNorm = 1.6068, GNorm = 5.2246, lr_0 = 8.6941e-04
Validation auc = 0.633333
Epoch 90
Validation auc = 0.636620
Epoch 91
Validation auc = 0.636620
Epoch 92
Validation auc = 0.636150
Epoch 93
Validation auc = 0.635681
Epoch 94
Loss = 5.6227e-01, PNorm = 1.6230, GNorm = 2.2308, lr_0 = 8.6198e-04
Validation auc = 0.640845
Epoch 95
Validation auc = 0.643662
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.634742
Epoch 99
Loss = 6.0859e-01, PNorm = 1.6382, GNorm = 7.7775, lr_0 = 8.5461e-04
Validation auc = 0.625352
Epoch 100
Validation auc = 0.628169
Epoch 101
Validation auc = 0.630986
Epoch 102
Validation auc = 0.642254
Epoch 103
Validation auc = 0.645540
Epoch 104
Loss = 5.6181e-01, PNorm = 1.6536, GNorm = 7.7332, lr_0 = 8.4730e-04
Validation auc = 0.647418
Epoch 105
Validation auc = 0.647418
Epoch 106
Validation auc = 0.647887
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.651643
Epoch 109
Loss = 5.5600e-01, PNorm = 1.6682, GNorm = 3.4055, lr_0 = 8.4006e-04
Validation auc = 0.654460
Epoch 110
Validation auc = 0.657277
Epoch 111
Validation auc = 0.653991
Epoch 112
Validation auc = 0.650704
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.6030e-01, PNorm = 1.6893, GNorm = 9.4764, lr_0 = 8.3288e-04
Validation auc = 0.633803
Epoch 115
Validation auc = 0.639437
Epoch 116
Validation auc = 0.643192
Epoch 117
Validation auc = 0.648357
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 5.9481e-01, PNorm = 1.7113, GNorm = 5.7650, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.623474
Epoch 121
Validation auc = 0.618310
Epoch 122
Validation auc = 0.630047
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.3078e-01, PNorm = 1.7293, GNorm = 5.2599, lr_0 = 8.1870e-04
Validation auc = 0.634742
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.628169
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.616901
Epoch 129
Loss = 5.6508e-01, PNorm = 1.7462, GNorm = 2.4177, lr_0 = 8.1170e-04
Validation auc = 0.618779
Epoch 130
Validation auc = 0.620188
Epoch 131
Validation auc = 0.623005
Epoch 132
Validation auc = 0.619249
Epoch 133
Validation auc = 0.615493
Epoch 134
Loss = 5.0638e-01, PNorm = 1.7613, GNorm = 10.3776, lr_0 = 8.0476e-04
Validation auc = 0.613615
Epoch 135
Validation auc = 0.621596
Epoch 136
Validation auc = 0.623944
Epoch 137
Validation auc = 0.630986
Epoch 138
Validation auc = 0.630047
Epoch 139
Loss = 4.5181e-01, PNorm = 1.7772, GNorm = 3.5966, lr_0 = 7.9788e-04
Validation auc = 0.620188
Epoch 140
Validation auc = 0.600469
Epoch 141
Validation auc = 0.595775
Epoch 142
Validation auc = 0.601408
Epoch 143
Validation auc = 0.615023
Epoch 144
Loss = 5.1243e-01, PNorm = 1.7927, GNorm = 4.9132, lr_0 = 7.9106e-04
Validation auc = 0.616901
Epoch 145
Validation auc = 0.614085
Epoch 146
Validation auc = 0.608451
Epoch 147
Validation auc = 0.610329
Epoch 148
Validation auc = 0.601408
Epoch 149
Loss = 5.4239e-01, PNorm = 1.8071, GNorm = 7.0748, lr_0 = 7.8430e-04
Validation auc = 0.605634
Epoch 150
Validation auc = 0.615023
Epoch 151
Validation auc = 0.619249
Epoch 152
Validation auc = 0.624883
Epoch 153
Validation auc = 0.625822
Epoch 154
Loss = 5.6103e-01, PNorm = 1.8203, GNorm = 8.1200, lr_0 = 7.7759e-04
Validation auc = 0.620188
Epoch 155
Validation auc = 0.611268
Epoch 156
Validation auc = 0.618310
Epoch 157
Validation auc = 0.623944
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 5.2643e-01, PNorm = 1.8325, GNorm = 4.8998, lr_0 = 7.7095e-04
Validation auc = 0.625822
Epoch 160
Validation auc = 0.627230
Epoch 161
Validation auc = 0.626291
Epoch 162
Validation auc = 0.624883
Epoch 163
Validation auc = 0.616432
Epoch 164
Loss = 4.6598e-01, PNorm = 1.8449, GNorm = 3.8262, lr_0 = 7.6436e-04
Validation auc = 0.613615
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622066
Epoch 167
Validation auc = 0.626761
Epoch 168
Validation auc = 0.626761
Epoch 169
Loss = 5.4484e-01, PNorm = 1.8605, GNorm = 2.9916, lr_0 = 7.5782e-04
Validation auc = 0.619718
Epoch 170
Validation auc = 0.612207
Epoch 171
Validation auc = 0.607042
Epoch 172
Validation auc = 0.614554
Epoch 173
Validation auc = 0.620188
Epoch 174
Loss = 5.0943e-01, PNorm = 1.8756, GNorm = 8.3517, lr_0 = 7.5134e-04
Validation auc = 0.617840
Epoch 175
Validation auc = 0.617840
Epoch 176
Validation auc = 0.617840
Epoch 177
Validation auc = 0.617840
Epoch 178
Validation auc = 0.616901
Epoch 179
Loss = 5.9089e-01, PNorm = 1.8925, GNorm = 2.2024, lr_0 = 7.4492e-04
Validation auc = 0.617840
Epoch 180
Validation auc = 0.617840
Epoch 181
Validation auc = 0.616901
Epoch 182
Validation auc = 0.616901
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.5935e-01, PNorm = 1.9066, GNorm = 2.7381, lr_0 = 7.3855e-04
Validation auc = 0.620188
Epoch 185
Validation auc = 0.627230
Epoch 186
Validation auc = 0.631455
Epoch 187
Validation auc = 0.625352
Epoch 188
Validation auc = 0.617840
Epoch 189
Loss = 4.9934e-01, PNorm = 1.9222, GNorm = 4.4226, lr_0 = 7.3224e-04
Validation auc = 0.614554
Epoch 190
Validation auc = 0.618779
Epoch 191
Validation auc = 0.632864
Epoch 192
Validation auc = 0.642254
Epoch 193
Validation auc = 0.644131
Epoch 194
Loss = 5.4151e-01, PNorm = 1.9415, GNorm = 2.2503, lr_0 = 7.2598e-04
Validation auc = 0.635681
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.617840
Epoch 197
Validation auc = 0.627230
Epoch 198
Validation auc = 0.633333
Epoch 199
Loss = 4.9420e-01, PNorm = 1.9597, GNorm = 2.8608, lr_0 = 7.1977e-04
Validation auc = 0.633333
Epoch 200
Validation auc = 0.631455
Epoch 201
Validation auc = 0.624883
Epoch 202
Validation auc = 0.617840
Epoch 203
Validation auc = 0.611737
Epoch 204
Loss = 4.7819e-01, PNorm = 1.9752, GNorm = 8.3071, lr_0 = 7.1362e-04
Validation auc = 0.614085
Epoch 205
Validation auc = 0.619249
Epoch 206
Validation auc = 0.627230
Epoch 207
Validation auc = 0.623005
Epoch 208
Validation auc = 0.609859
Epoch 209
Loss = 4.3481e-01, PNorm = 1.9916, GNorm = 3.1818, lr_0 = 7.0752e-04
Validation auc = 0.600939
Epoch 210
Validation auc = 0.596244
Epoch 211
Validation auc = 0.602347
Epoch 212
Validation auc = 0.609390
Epoch 213
Validation auc = 0.608920
Epoch 214
Loss = 4.3730e-01, PNorm = 2.0061, GNorm = 9.4809, lr_0 = 7.0147e-04
Validation auc = 0.609390
Epoch 215
Validation auc = 0.602347
Epoch 216
Validation auc = 0.595305
Epoch 217
Validation auc = 0.603756
Epoch 218
Validation auc = 0.608451
Epoch 219
Loss = 5.0131e-01, PNorm = 2.0195, GNorm = 6.3328, lr_0 = 6.9548e-04
Validation auc = 0.614085
Epoch 220
Validation auc = 0.610329
Epoch 221
Validation auc = 0.607981
Epoch 222
Validation auc = 0.598122
Epoch 223
Validation auc = 0.601878
Epoch 224
Loss = 4.9599e-01, PNorm = 2.0340, GNorm = 10.1612, lr_0 = 6.8953e-04
Validation auc = 0.608451
Epoch 225
Validation auc = 0.609390
Epoch 226
Validation auc = 0.612676
Epoch 227
Validation auc = 0.620188
Epoch 228
Validation auc = 0.616901
Epoch 229
Loss = 4.8895e-01, PNorm = 2.0501, GNorm = 7.4990, lr_0 = 6.8364e-04
Validation auc = 0.611268
Epoch 230
Validation auc = 0.609859
Epoch 231
Validation auc = 0.614085
Epoch 232
Validation auc = 0.617371
Epoch 233
Validation auc = 0.611737
Epoch 234
Loss = 4.3480e-01, PNorm = 2.0667, GNorm = 1.7649, lr_0 = 6.7779e-04
Validation auc = 0.608920
Epoch 235
Validation auc = 0.610798
Epoch 236
Validation auc = 0.617840
Epoch 237
Validation auc = 0.616901
Epoch 238
Validation auc = 0.611737
Epoch 239
Loss = 4.6932e-01, PNorm = 2.0801, GNorm = 4.9109, lr_0 = 6.7200e-04
Validation auc = 0.609390
Epoch 240
Validation auc = 0.594836
Epoch 241
Validation auc = 0.597183
Epoch 242
Validation auc = 0.608920
Epoch 243
Validation auc = 0.614085
Epoch 244
Loss = 4.8379e-01, PNorm = 2.0942, GNorm = 5.0739, lr_0 = 6.6625e-04
Validation auc = 0.610329
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.596244
Epoch 247
Validation auc = 0.599061
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 3.9502e-01, PNorm = 2.1068, GNorm = 4.3765, lr_0 = 6.6056e-04
Validation auc = 0.605634
Epoch 250
Validation auc = 0.605164
Epoch 251
Validation auc = 0.599531
Epoch 252
Validation auc = 0.599531
Epoch 253
Validation auc = 0.594836
Epoch 254
Loss = 4.2526e-01, PNorm = 2.1189, GNorm = 2.6032, lr_0 = 6.5491e-04
Validation auc = 0.593427
Epoch 255
Validation auc = 0.593427
Epoch 256
Validation auc = 0.604695
Epoch 257
Validation auc = 0.611268
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.0833e-01, PNorm = 2.1329, GNorm = 9.8073, lr_0 = 6.4931e-04
Validation auc = 0.605634
Epoch 260
Validation auc = 0.591549
Epoch 261
Validation auc = 0.590141
Epoch 262
Validation auc = 0.604225
Epoch 263
Validation auc = 0.616901
Epoch 264
Loss = 4.9696e-01, PNorm = 2.1477, GNorm = 8.2781, lr_0 = 6.4376e-04
Validation auc = 0.620188
Epoch 265
Validation auc = 0.614554
Epoch 266
Validation auc = 0.603286
Epoch 267
Validation auc = 0.576526
Epoch 268
Validation auc = 0.570423
Epoch 269
Loss = 5.3067e-01, PNorm = 2.1649, GNorm = 12.5022, lr_0 = 6.3826e-04
Validation auc = 0.575587
Epoch 270
Validation auc = 0.604695
Epoch 271
Validation auc = 0.614554
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.613146
Epoch 274
Loss = 4.9231e-01, PNorm = 2.1816, GNorm = 1.4992, lr_0 = 6.3280e-04
Validation auc = 0.607512
Epoch 275
Validation auc = 0.609390
Epoch 276
Validation auc = 0.612676
Epoch 277
Validation auc = 0.610798
Epoch 278
Validation auc = 0.602817
Epoch 279
Loss = 4.1795e-01, PNorm = 2.1958, GNorm = 1.8424, lr_0 = 6.2739e-04
Validation auc = 0.598122
Epoch 280
Validation auc = 0.607042
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.609390
Epoch 284
Loss = 4.3583e-01, PNorm = 2.2107, GNorm = 6.9005, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.591080
Epoch 286
Validation auc = 0.596244
Epoch 287
Validation auc = 0.608920
Epoch 288
Validation auc = 0.617840
Epoch 289
Loss = 3.9790e-01, PNorm = 2.2255, GNorm = 8.3032, lr_0 = 6.1671e-04
Validation auc = 0.616901
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.600939
Epoch 292
Validation auc = 0.599061
Epoch 293
Validation auc = 0.594836
Epoch 294
Loss = 5.2625e-01, PNorm = 2.2399, GNorm = 4.0020, lr_0 = 6.1144e-04
Validation auc = 0.606573
Epoch 295
Validation auc = 0.612676
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.612207
Epoch 298
Validation auc = 0.602817
Epoch 299
Loss = 4.3941e-01, PNorm = 2.2534, GNorm = 8.1478, lr_0 = 6.0621e-04
Validation auc = 0.588263
Model 0 best validation auc = 0.677934 on epoch 45
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.762191
Ensemble test auc = 0.762191
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.450704
Epoch 1
Validation auc = 0.525352
Epoch 2
Validation auc = 0.599531
Epoch 3
Validation auc = 0.621127
Epoch 4
Loss = 8.4710e-01, PNorm = 1.4295, GNorm = 13.7426, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.626761
Epoch 6
Validation auc = 0.621596
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.543192
Epoch 9
Loss = 8.2284e-01, PNorm = 1.4290, GNorm = 11.4520, lr_0 = 9.9743e-04
Validation auc = 0.523005
Epoch 10
Validation auc = 0.560094
Epoch 11
Validation auc = 0.615023
Epoch 12
Validation auc = 0.631925
Epoch 13
Validation auc = 0.636150
Epoch 14
Loss = 7.2337e-01, PNorm = 1.4305, GNorm = 7.6008, lr_0 = 9.8890e-04
Validation auc = 0.640845
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.605634
Epoch 17
Validation auc = 0.585446
Epoch 18
Validation auc = 0.604225
Epoch 19
Loss = 6.5300e-01, PNorm = 1.4340, GNorm = 8.0546, lr_0 = 9.8045e-04
Validation auc = 0.634272
Epoch 20
Validation auc = 0.648357
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 6.5971e-01, PNorm = 1.4384, GNorm = 2.2536, lr_0 = 9.7207e-04
Validation auc = 0.648826
Epoch 25
Validation auc = 0.648357
Epoch 26
Validation auc = 0.662441
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.661972
Epoch 29
Loss = 7.3268e-01, PNorm = 1.4451, GNorm = 6.0389, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.668545
Epoch 31
Validation auc = 0.667136
Epoch 32
Validation auc = 0.667136
Epoch 33
Validation auc = 0.665258
Epoch 34
Loss = 6.9687e-01, PNorm = 1.4531, GNorm = 2.9628, lr_0 = 9.5552e-04
Validation auc = 0.665258
Epoch 35
Validation auc = 0.666667
Epoch 36
Validation auc = 0.661033
Epoch 37
Validation auc = 0.653991
Epoch 38
Validation auc = 0.655869
Epoch 39
Loss = 6.6297e-01, PNorm = 1.4617, GNorm = 5.4599, lr_0 = 9.4735e-04
Validation auc = 0.656338
Epoch 40
Validation auc = 0.654460
Epoch 41
Validation auc = 0.654930
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.654930
Epoch 44
Loss = 6.3877e-01, PNorm = 1.4722, GNorm = 8.7271, lr_0 = 9.3925e-04
Validation auc = 0.641315
Epoch 45
Validation auc = 0.646948
Epoch 46
Validation auc = 0.651643
Epoch 47
Validation auc = 0.653052
Epoch 48
Validation auc = 0.652582
Epoch 49
Loss = 6.0133e-01, PNorm = 1.4849, GNorm = 7.8189, lr_0 = 9.3122e-04
Validation auc = 0.640845
Epoch 50
Validation auc = 0.645070
Epoch 51
Validation auc = 0.649765
Epoch 52
Validation auc = 0.652113
Epoch 53
Validation auc = 0.651174
Epoch 54
Loss = 6.6226e-01, PNorm = 1.4993, GNorm = 9.0234, lr_0 = 9.2326e-04
Validation auc = 0.648357
Epoch 55
Validation auc = 0.637559
Epoch 56
Validation auc = 0.637089
Epoch 57
Validation auc = 0.643192
Epoch 58
Validation auc = 0.645070
Epoch 59
Loss = 5.8122e-01, PNorm = 1.5143, GNorm = 3.6703, lr_0 = 9.1537e-04
Validation auc = 0.642254
Epoch 60
Validation auc = 0.640845
Epoch 61
Validation auc = 0.638967
Epoch 62
Validation auc = 0.636620
Epoch 63
Validation auc = 0.635681
Epoch 64
Loss = 5.7842e-01, PNorm = 1.5301, GNorm = 5.0440, lr_0 = 9.0754e-04
Validation auc = 0.638028
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.633803
Epoch 67
Validation auc = 0.630986
Epoch 68
Validation auc = 0.638028
Epoch 69
Loss = 5.9457e-01, PNorm = 1.5460, GNorm = 2.5816, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.650235
Epoch 71
Validation auc = 0.649296
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.2758e-01, PNorm = 1.5606, GNorm = 6.0230, lr_0 = 8.9209e-04
Validation auc = 0.644601
Epoch 75
Validation auc = 0.646479
Epoch 76
Validation auc = 0.646009
Epoch 77
Validation auc = 0.646479
Epoch 78
Validation auc = 0.646479
Epoch 79
Loss = 6.7367e-01, PNorm = 1.5764, GNorm = 9.1788, lr_0 = 8.8447e-04
Validation auc = 0.638967
Epoch 80
Validation auc = 0.635681
Epoch 81
Validation auc = 0.637089
Epoch 82
Validation auc = 0.640376
Epoch 83
Validation auc = 0.641784
Epoch 84
Loss = 5.8561e-01, PNorm = 1.5953, GNorm = 6.3650, lr_0 = 8.7691e-04
Validation auc = 0.635211
Epoch 85
Validation auc = 0.611737
Epoch 86
Validation auc = 0.605164
Epoch 87
Validation auc = 0.636150
Epoch 88
Validation auc = 0.641784
Epoch 89
Loss = 6.0589e-01, PNorm = 1.6130, GNorm = 6.9987, lr_0 = 8.6941e-04
Validation auc = 0.639906
Epoch 90
Validation auc = 0.635211
Epoch 91
Validation auc = 0.626761
Epoch 92
Validation auc = 0.614554
Epoch 93
Validation auc = 0.634272
Epoch 94
Loss = 5.1935e-01, PNorm = 1.6291, GNorm = 1.6508, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.643192
Epoch 96
Validation auc = 0.640845
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.636150
Epoch 99
Loss = 5.7001e-01, PNorm = 1.6446, GNorm = 6.0374, lr_0 = 8.5461e-04
Validation auc = 0.635681
Epoch 100
Validation auc = 0.641784
Epoch 101
Validation auc = 0.646009
Epoch 102
Validation auc = 0.649296
Epoch 103
Validation auc = 0.649296
Epoch 104
Loss = 5.6323e-01, PNorm = 1.6598, GNorm = 6.5268, lr_0 = 8.4730e-04
Validation auc = 0.643192
Epoch 105
Validation auc = 0.640845
Epoch 106
Validation auc = 0.634742
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.642254
Epoch 109
Loss = 5.5461e-01, PNorm = 1.6747, GNorm = 8.4647, lr_0 = 8.4006e-04
Validation auc = 0.648826
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.643662
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 5.8291e-01, PNorm = 1.6887, GNorm = 4.8741, lr_0 = 8.3288e-04
Validation auc = 0.640845
Epoch 115
Validation auc = 0.648826
Epoch 116
Validation auc = 0.650704
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.650235
Epoch 119
Loss = 5.4754e-01, PNorm = 1.7024, GNorm = 2.4739, lr_0 = 8.2576e-04
Validation auc = 0.645070
Epoch 120
Validation auc = 0.632394
Epoch 121
Validation auc = 0.644601
Epoch 122
Validation auc = 0.649296
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 5.3924e-01, PNorm = 1.7154, GNorm = 6.0673, lr_0 = 8.1870e-04
Validation auc = 0.650704
Epoch 125
Validation auc = 0.648826
Epoch 126
Validation auc = 0.643192
Epoch 127
Validation auc = 0.640845
Epoch 128
Validation auc = 0.636620
Epoch 129
Loss = 5.3519e-01, PNorm = 1.7277, GNorm = 3.3310, lr_0 = 8.1170e-04
Validation auc = 0.636150
Epoch 130
Validation auc = 0.634742
Epoch 131
Validation auc = 0.636150
Epoch 132
Validation auc = 0.632394
Epoch 133
Validation auc = 0.627700
Epoch 134
Loss = 5.1375e-01, PNorm = 1.7407, GNorm = 4.8020, lr_0 = 8.0476e-04
Validation auc = 0.624413
Epoch 135
Validation auc = 0.628638
Epoch 136
Validation auc = 0.630047
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.633333
Epoch 139
Loss = 4.5997e-01, PNorm = 1.7548, GNorm = 4.4147, lr_0 = 7.9788e-04
Validation auc = 0.635681
Epoch 140
Validation auc = 0.634272
Epoch 141
Validation auc = 0.630516
Epoch 142
Validation auc = 0.634272
Epoch 143
Validation auc = 0.633803
Epoch 144
Loss = 5.7166e-01, PNorm = 1.7713, GNorm = 4.0431, lr_0 = 7.9106e-04
Validation auc = 0.633333
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.646948
Epoch 148
Validation auc = 0.646479
Epoch 149
Loss = 5.2878e-01, PNorm = 1.7891, GNorm = 1.8244, lr_0 = 7.8430e-04
Validation auc = 0.639437
Epoch 150
Validation auc = 0.633803
Epoch 151
Validation auc = 0.615493
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 4.9710e-01, PNorm = 1.8063, GNorm = 2.1916, lr_0 = 7.7759e-04
Validation auc = 0.635681
Epoch 155
Validation auc = 0.639906
Epoch 156
Validation auc = 0.634742
Epoch 157
Validation auc = 0.625352
Epoch 158
Validation auc = 0.606573
Epoch 159
Loss = 5.9028e-01, PNorm = 1.8217, GNorm = 4.2655, lr_0 = 7.7095e-04
Validation auc = 0.600000
Epoch 160
Validation auc = 0.609390
Epoch 161
Validation auc = 0.618310
Epoch 162
Validation auc = 0.616901
Epoch 163
Validation auc = 0.608451
Epoch 164
Loss = 4.5253e-01, PNorm = 1.8382, GNorm = 3.3048, lr_0 = 7.6436e-04
Validation auc = 0.602817
Epoch 165
Validation auc = 0.608451
Epoch 166
Validation auc = 0.614085
Epoch 167
Validation auc = 0.617840
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 5.5108e-01, PNorm = 1.8592, GNorm = 12.2340, lr_0 = 7.5782e-04
Validation auc = 0.620657
Epoch 170
Validation auc = 0.622066
Epoch 171
Validation auc = 0.630047
Epoch 172
Validation auc = 0.627230
Epoch 173
Validation auc = 0.631455
Epoch 174
Loss = 4.7806e-01, PNorm = 1.8770, GNorm = 2.6143, lr_0 = 7.5134e-04
Validation auc = 0.630986
Epoch 175
Validation auc = 0.636150
Epoch 176
Validation auc = 0.637559
Epoch 177
Validation auc = 0.638967
Epoch 178
Validation auc = 0.636620
Epoch 179
Loss = 5.6479e-01, PNorm = 1.8914, GNorm = 2.3952, lr_0 = 7.4492e-04
Validation auc = 0.632864
Epoch 180
Validation auc = 0.631455
Epoch 181
Validation auc = 0.632864
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.627700
Epoch 184
Loss = 5.3088e-01, PNorm = 1.9049, GNorm = 10.3246, lr_0 = 7.3855e-04
Validation auc = 0.617371
Epoch 185
Validation auc = 0.623474
Epoch 186
Validation auc = 0.624883
Epoch 187
Validation auc = 0.626761
Epoch 188
Validation auc = 0.628169
Epoch 189
Loss = 5.1468e-01, PNorm = 1.9187, GNorm = 4.5569, lr_0 = 7.3224e-04
Validation auc = 0.626761
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.621596
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.619249
Epoch 194
Loss = 4.5877e-01, PNorm = 1.9357, GNorm = 8.8093, lr_0 = 7.2598e-04
Validation auc = 0.624413
Epoch 195
Validation auc = 0.627230
Epoch 196
Validation auc = 0.628638
Epoch 197
Validation auc = 0.627700
Epoch 198
Validation auc = 0.627700
Epoch 199
Loss = 4.9024e-01, PNorm = 1.9524, GNorm = 3.2874, lr_0 = 7.1977e-04
Validation auc = 0.625352
Epoch 200
Validation auc = 0.619718
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.622066
Epoch 203
Validation auc = 0.622535
Epoch 204
Loss = 5.0233e-01, PNorm = 1.9663, GNorm = 2.1338, lr_0 = 7.1362e-04
Validation auc = 0.625352
Epoch 205
Validation auc = 0.623944
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.623944
Epoch 208
Validation auc = 0.623005
Epoch 209
Loss = 4.5390e-01, PNorm = 1.9814, GNorm = 2.1724, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.615962
Epoch 211
Validation auc = 0.613615
Epoch 212
Validation auc = 0.614554
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 4.4809e-01, PNorm = 1.9982, GNorm = 1.5469, lr_0 = 7.0147e-04
Validation auc = 0.622066
Epoch 215
Validation auc = 0.623944
Epoch 216
Validation auc = 0.616901
Epoch 217
Validation auc = 0.613615
Epoch 218
Validation auc = 0.609390
Epoch 219
Loss = 5.3142e-01, PNorm = 2.0131, GNorm = 5.6431, lr_0 = 6.9548e-04
Validation auc = 0.610329
Epoch 220
Validation auc = 0.615962
Epoch 221
Validation auc = 0.615023
Epoch 222
Validation auc = 0.614085
Epoch 223
Validation auc = 0.614085
Epoch 224
Loss = 4.7483e-01, PNorm = 2.0300, GNorm = 3.2533, lr_0 = 6.8953e-04
Validation auc = 0.612207
Epoch 225
Validation auc = 0.607981
Epoch 226
Validation auc = 0.608451
Epoch 227
Validation auc = 0.609390
Epoch 228
Validation auc = 0.613146
Epoch 229
Loss = 4.3402e-01, PNorm = 2.0474, GNorm = 2.1377, lr_0 = 6.8364e-04
Validation auc = 0.615023
Epoch 230
Validation auc = 0.618779
Epoch 231
Validation auc = 0.621127
Epoch 232
Validation auc = 0.622066
Epoch 233
Validation auc = 0.621127
Epoch 234
Loss = 4.2183e-01, PNorm = 2.0639, GNorm = 7.6159, lr_0 = 6.7779e-04
Validation auc = 0.620188
Epoch 235
Validation auc = 0.619249
Epoch 236
Validation auc = 0.619249
Epoch 237
Validation auc = 0.612676
Epoch 238
Validation auc = 0.609859
Epoch 239
Loss = 5.6784e-01, PNorm = 2.0787, GNorm = 7.6580, lr_0 = 6.7200e-04
Validation auc = 0.612207
Epoch 240
Validation auc = 0.612676
Epoch 241
Validation auc = 0.619718
Epoch 242
Validation auc = 0.617840
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.4054e-01, PNorm = 2.0927, GNorm = 3.8333, lr_0 = 6.6625e-04
Validation auc = 0.608920
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.612676
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 5.0326e-01, PNorm = 2.1080, GNorm = 2.0146, lr_0 = 6.6056e-04
Validation auc = 0.614554
Epoch 250
Validation auc = 0.610798
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.601408
Epoch 253
Validation auc = 0.597183
Epoch 254
Loss = 4.1591e-01, PNorm = 2.1213, GNorm = 2.6205, lr_0 = 6.5491e-04
Validation auc = 0.589671
Epoch 255
Validation auc = 0.597653
Epoch 256
Validation auc = 0.603286
Epoch 257
Validation auc = 0.607512
Epoch 258
Validation auc = 0.617840
Epoch 259
Loss = 4.3119e-01, PNorm = 2.1354, GNorm = 4.3984, lr_0 = 6.4931e-04
Validation auc = 0.619718
Epoch 260
Validation auc = 0.613146
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.607981
Epoch 264
Loss = 4.3993e-01, PNorm = 2.1474, GNorm = 1.9223, lr_0 = 6.4376e-04
Validation auc = 0.606573
Epoch 265
Validation auc = 0.600000
Epoch 266
Validation auc = 0.602347
Epoch 267
Validation auc = 0.608920
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.8066e-01, PNorm = 2.1608, GNorm = 6.3692, lr_0 = 6.3826e-04
Validation auc = 0.609390
Epoch 270
Validation auc = 0.615493
Epoch 271
Validation auc = 0.615023
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.620188
Epoch 274
Loss = 4.3400e-01, PNorm = 2.1760, GNorm = 5.3962, lr_0 = 6.3280e-04
Validation auc = 0.614554
Epoch 275
Validation auc = 0.619718
Epoch 276
Validation auc = 0.616901
Epoch 277
Validation auc = 0.614085
Epoch 278
Validation auc = 0.617371
Epoch 279
Loss = 4.8308e-01, PNorm = 2.1904, GNorm = 3.1206, lr_0 = 6.2739e-04
Validation auc = 0.620188
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.615023
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.614085
Epoch 284
Loss = 4.7580e-01, PNorm = 2.2055, GNorm = 2.0085, lr_0 = 6.2203e-04
Validation auc = 0.614554
Epoch 285
Validation auc = 0.615023
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.620657
Epoch 289
Loss = 4.4567e-01, PNorm = 2.2195, GNorm = 2.2178, lr_0 = 6.1671e-04
Validation auc = 0.621596
Epoch 290
Validation auc = 0.617840
Epoch 291
Validation auc = 0.617840
Epoch 292
Validation auc = 0.614554
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.5586e-01, PNorm = 2.2314, GNorm = 2.4492, lr_0 = 6.1144e-04
Validation auc = 0.610329
Epoch 295
Validation auc = 0.610798
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620657
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 4.3471e-01, PNorm = 2.2434, GNorm = 5.1998, lr_0 = 6.0621e-04
Validation auc = 0.617840
Model 0 best validation auc = 0.668545 on epoch 30
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738110
Ensemble test auc = 0.738110
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.524883
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.617840
Epoch 4
Loss = 8.6318e-01, PNorm = 1.4290, GNorm = 11.5052, lr_0 = 6.5000e-04
Validation auc = 0.623474
Epoch 5
Validation auc = 0.621596
Epoch 6
Validation auc = 0.609390
Epoch 7
Validation auc = 0.589202
Epoch 8
Validation auc = 0.571831
Epoch 9
Loss = 8.6585e-01, PNorm = 1.4285, GNorm = 9.8777, lr_0 = 9.9743e-04
Validation auc = 0.599531
Epoch 10
Validation auc = 0.619249
Epoch 11
Validation auc = 0.620188
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.0510e-01, PNorm = 1.4300, GNorm = 1.9811, lr_0 = 9.8890e-04
Validation auc = 0.634742
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.632864
Epoch 17
Validation auc = 0.637089
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 6.9968e-01, PNorm = 1.4330, GNorm = 7.7696, lr_0 = 9.8045e-04
Validation auc = 0.653052
Epoch 20
Validation auc = 0.662911
Epoch 21
Validation auc = 0.666667
Epoch 22
Validation auc = 0.664319
Epoch 23
Validation auc = 0.661972
Epoch 24
Loss = 6.8996e-01, PNorm = 1.4356, GNorm = 9.5442, lr_0 = 9.7207e-04
Validation auc = 0.657746
Epoch 25
Validation auc = 0.653991
Epoch 26
Validation auc = 0.657277
Epoch 27
Validation auc = 0.654930
Epoch 28
Validation auc = 0.656808
Epoch 29
Loss = 7.5007e-01, PNorm = 1.4395, GNorm = 4.3817, lr_0 = 9.6376e-04
Validation auc = 0.655869
Epoch 30
Validation auc = 0.655869
Epoch 31
Validation auc = 0.660563
Epoch 32
Validation auc = 0.662441
Epoch 33
Validation auc = 0.666197
Epoch 34
Loss = 6.4013e-01, PNorm = 1.4456, GNorm = 3.5040, lr_0 = 9.5552e-04
Validation auc = 0.667606
Epoch 35
Validation auc = 0.670423
Epoch 36
Validation auc = 0.670423
Epoch 37
Validation auc = 0.661033
Epoch 38
Validation auc = 0.668545
Epoch 39
Loss = 6.4696e-01, PNorm = 1.4546, GNorm = 2.9987, lr_0 = 9.4735e-04
Validation auc = 0.661502
Epoch 40
Validation auc = 0.661033
Epoch 41
Validation auc = 0.661033
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.646948
Epoch 44
Loss = 6.2644e-01, PNorm = 1.4666, GNorm = 8.7540, lr_0 = 9.3925e-04
Validation auc = 0.655399
Epoch 45
Validation auc = 0.656338
Epoch 46
Validation auc = 0.655869
Epoch 47
Validation auc = 0.655869
Epoch 48
Validation auc = 0.648826
Epoch 49
Loss = 7.1044e-01, PNorm = 1.4797, GNorm = 5.4734, lr_0 = 9.3122e-04
Validation auc = 0.639906
Epoch 50
Validation auc = 0.644131
Epoch 51
Validation auc = 0.646009
Epoch 52
Validation auc = 0.645540
Epoch 53
Validation auc = 0.641315
Epoch 54
Loss = 5.8539e-01, PNorm = 1.4927, GNorm = 3.0952, lr_0 = 9.2326e-04
Validation auc = 0.638028
Epoch 55
Validation auc = 0.640845
Epoch 56
Validation auc = 0.643662
Epoch 57
Validation auc = 0.642254
Epoch 58
Validation auc = 0.638967
Epoch 59
Loss = 6.2420e-01, PNorm = 1.5062, GNorm = 3.3270, lr_0 = 9.1537e-04
Validation auc = 0.639437
Epoch 60
Validation auc = 0.631925
Epoch 61
Validation auc = 0.635211
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.645070
Epoch 64
Loss = 6.0163e-01, PNorm = 1.5203, GNorm = 14.5160, lr_0 = 9.0754e-04
Validation auc = 0.646009
Epoch 65
Validation auc = 0.641784
Epoch 66
Validation auc = 0.635211
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.630986
Epoch 69
Loss = 5.9873e-01, PNorm = 1.5346, GNorm = 2.3713, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.644131
Epoch 71
Validation auc = 0.647418
Epoch 72
Validation auc = 0.638028
Epoch 73
Validation auc = 0.631925
Epoch 74
Loss = 5.5865e-01, PNorm = 1.5497, GNorm = 9.5492, lr_0 = 8.9209e-04
Validation auc = 0.627230
Epoch 75
Validation auc = 0.632864
Epoch 76
Validation auc = 0.634742
Epoch 77
Validation auc = 0.633333
Epoch 78
Validation auc = 0.634272
Epoch 79
Loss = 6.0174e-01, PNorm = 1.5641, GNorm = 6.0934, lr_0 = 8.8447e-04
Validation auc = 0.641315
Epoch 80
Validation auc = 0.644131
Epoch 81
Validation auc = 0.643662
Epoch 82
Validation auc = 0.647887
Epoch 83
Validation auc = 0.648357
Epoch 84
Loss = 5.5579e-01, PNorm = 1.5788, GNorm = 5.1148, lr_0 = 8.7691e-04
Validation auc = 0.647887
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.646479
Epoch 87
Validation auc = 0.646009
Epoch 88
Validation auc = 0.651174
Epoch 89
Loss = 5.4657e-01, PNorm = 1.5955, GNorm = 2.1687, lr_0 = 8.6941e-04
Validation auc = 0.651174
Epoch 90
Validation auc = 0.648826
Epoch 91
Validation auc = 0.648357
Epoch 92
Validation auc = 0.651174
Epoch 93
Validation auc = 0.653052
Epoch 94
Loss = 5.3468e-01, PNorm = 1.6126, GNorm = 4.8505, lr_0 = 8.6198e-04
Validation auc = 0.650235
Epoch 95
Validation auc = 0.648357
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.640376
Epoch 98
Validation auc = 0.635681
Epoch 99
Loss = 6.0789e-01, PNorm = 1.6298, GNorm = 3.1889, lr_0 = 8.5461e-04
Validation auc = 0.636150
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.632394
Epoch 102
Validation auc = 0.632394
Epoch 103
Validation auc = 0.630047
Epoch 104
Loss = 5.0536e-01, PNorm = 1.6482, GNorm = 4.5806, lr_0 = 8.4730e-04
Validation auc = 0.627230
Epoch 105
Validation auc = 0.626291
Epoch 106
Validation auc = 0.620188
Epoch 107
Validation auc = 0.634742
Epoch 108
Validation auc = 0.644131
Epoch 109
Loss = 6.0005e-01, PNorm = 1.6696, GNorm = 5.9993, lr_0 = 8.4006e-04
Validation auc = 0.646479
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.642254
Epoch 112
Validation auc = 0.642254
Epoch 113
Validation auc = 0.646948
Epoch 114
Loss = 6.5591e-01, PNorm = 1.6873, GNorm = 4.3170, lr_0 = 8.3288e-04
Validation auc = 0.650704
Epoch 115
Validation auc = 0.646479
Epoch 116
Validation auc = 0.645540
Epoch 117
Validation auc = 0.640845
Epoch 118
Validation auc = 0.636620
Epoch 119
Loss = 5.2635e-01, PNorm = 1.7041, GNorm = 2.9919, lr_0 = 8.2576e-04
Validation auc = 0.630986
Epoch 120
Validation auc = 0.626761
Epoch 121
Validation auc = 0.624883
Epoch 122
Validation auc = 0.624883
Epoch 123
Validation auc = 0.623944
Epoch 124
Loss = 5.6351e-01, PNorm = 1.7222, GNorm = 9.4206, lr_0 = 8.1870e-04
Validation auc = 0.622535
Epoch 125
Validation auc = 0.622535
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.626761
Epoch 128
Validation auc = 0.629577
Epoch 129
Loss = 4.9527e-01, PNorm = 1.7417, GNorm = 2.2000, lr_0 = 8.1170e-04
Validation auc = 0.630516
Epoch 130
Validation auc = 0.632864
Epoch 131
Validation auc = 0.632394
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.641784
Epoch 134
Loss = 5.1079e-01, PNorm = 1.7601, GNorm = 3.1165, lr_0 = 8.0476e-04
Validation auc = 0.643192
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.641315
Epoch 138
Validation auc = 0.643662
Epoch 139
Loss = 4.3670e-01, PNorm = 1.7759, GNorm = 4.6071, lr_0 = 7.9788e-04
Validation auc = 0.643662
Epoch 140
Validation auc = 0.641784
Epoch 141
Validation auc = 0.636620
Epoch 142
Validation auc = 0.631925
Epoch 143
Validation auc = 0.631925
Epoch 144
Loss = 5.7483e-01, PNorm = 1.7948, GNorm = 11.8829, lr_0 = 7.9106e-04
Validation auc = 0.634272
Epoch 145
Validation auc = 0.638498
Epoch 146
Validation auc = 0.638498
Epoch 147
Validation auc = 0.632394
Epoch 148
Validation auc = 0.627700
Epoch 149
Loss = 5.2408e-01, PNorm = 1.8128, GNorm = 4.8982, lr_0 = 7.8430e-04
Validation auc = 0.624413
Epoch 150
Validation auc = 0.623474
Epoch 151
Validation auc = 0.627700
Epoch 152
Validation auc = 0.632394
Epoch 153
Validation auc = 0.635681
Epoch 154
Loss = 5.6022e-01, PNorm = 1.8290, GNorm = 9.4819, lr_0 = 7.7759e-04
Validation auc = 0.630986
Epoch 155
Validation auc = 0.624883
Epoch 156
Validation auc = 0.616432
Epoch 157
Validation auc = 0.609859
Epoch 158
Validation auc = 0.609390
Epoch 159
Loss = 5.1217e-01, PNorm = 1.8448, GNorm = 11.2026, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.629577
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.626291
Epoch 163
Validation auc = 0.610798
Epoch 164
Loss = 4.9418e-01, PNorm = 1.8604, GNorm = 2.7416, lr_0 = 7.6436e-04
Validation auc = 0.597183
Epoch 165
Validation auc = 0.610798
Epoch 166
Validation auc = 0.623005
Epoch 167
Validation auc = 0.629577
Epoch 168
Validation auc = 0.629108
Epoch 169
Loss = 4.9976e-01, PNorm = 1.8779, GNorm = 6.3661, lr_0 = 7.5782e-04
Validation auc = 0.627230
Epoch 170
Validation auc = 0.616901
Epoch 171
Validation auc = 0.614085
Epoch 172
Validation auc = 0.616432
Epoch 173
Validation auc = 0.625352
Epoch 174
Loss = 4.9296e-01, PNorm = 1.8951, GNorm = 2.5709, lr_0 = 7.5134e-04
Validation auc = 0.627700
Epoch 175
Validation auc = 0.629577
Epoch 176
Validation auc = 0.625822
Epoch 177
Validation auc = 0.620657
Epoch 178
Validation auc = 0.605634
Epoch 179
Loss = 5.0877e-01, PNorm = 1.9112, GNorm = 7.1866, lr_0 = 7.4492e-04
Validation auc = 0.600939
Epoch 180
Validation auc = 0.598592
Epoch 181
Validation auc = 0.607512
Epoch 182
Validation auc = 0.611737
Epoch 183
Validation auc = 0.610329
Epoch 184
Loss = 4.1385e-01, PNorm = 1.9291, GNorm = 5.4554, lr_0 = 7.3855e-04
Validation auc = 0.607981
Epoch 185
Validation auc = 0.612676
Epoch 186
Validation auc = 0.613615
Epoch 187
Validation auc = 0.609859
Epoch 188
Validation auc = 0.604225
Epoch 189
Loss = 4.9745e-01, PNorm = 1.9470, GNorm = 2.0306, lr_0 = 7.3224e-04
Validation auc = 0.600939
Epoch 190
Validation auc = 0.602817
Epoch 191
Validation auc = 0.607512
Epoch 192
Validation auc = 0.612207
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 4.5185e-01, PNorm = 1.9618, GNorm = 3.2135, lr_0 = 7.2598e-04
Validation auc = 0.599531
Epoch 195
Validation auc = 0.598122
Epoch 196
Validation auc = 0.598122
Epoch 197
Validation auc = 0.605164
Epoch 198
Validation auc = 0.607042
Epoch 199
Loss = 4.6961e-01, PNorm = 1.9765, GNorm = 2.8808, lr_0 = 7.1977e-04
Validation auc = 0.609859
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.604695
Epoch 202
Validation auc = 0.599531
Epoch 203
Validation auc = 0.596714
Epoch 204
Loss = 5.2195e-01, PNorm = 1.9933, GNorm = 8.6064, lr_0 = 7.1362e-04
Validation auc = 0.601408
Epoch 205
Validation auc = 0.614085
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.614554
Epoch 208
Validation auc = 0.603756
Epoch 209
Loss = 4.8885e-01, PNorm = 2.0119, GNorm = 6.4805, lr_0 = 7.0752e-04
Validation auc = 0.612676
Epoch 210
Validation auc = 0.622535
Epoch 211
Validation auc = 0.629108
Epoch 212
Validation auc = 0.628638
Epoch 213
Validation auc = 0.621127
Epoch 214
Loss = 4.4661e-01, PNorm = 2.0290, GNorm = 11.0147, lr_0 = 7.0147e-04
Validation auc = 0.617840
Epoch 215
Validation auc = 0.624883
Epoch 216
Validation auc = 0.626291
Epoch 217
Validation auc = 0.628638
Epoch 218
Validation auc = 0.622066
Epoch 219
Loss = 5.1018e-01, PNorm = 2.0425, GNorm = 3.1420, lr_0 = 6.9548e-04
Validation auc = 0.619718
Epoch 220
Validation auc = 0.615493
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.607042
Epoch 223
Validation auc = 0.595305
Epoch 224
Loss = 4.4430e-01, PNorm = 2.0552, GNorm = 2.7277, lr_0 = 6.8953e-04
Validation auc = 0.592488
Epoch 225
Validation auc = 0.605164
Epoch 226
Validation auc = 0.612207
Epoch 227
Validation auc = 0.614554
Epoch 228
Validation auc = 0.611268
Epoch 229
Loss = 4.9773e-01, PNorm = 2.0697, GNorm = 2.0432, lr_0 = 6.8364e-04
Validation auc = 0.599531
Epoch 230
Validation auc = 0.600939
Epoch 231
Validation auc = 0.601408
Epoch 232
Validation auc = 0.612207
Epoch 233
Validation auc = 0.613615
Epoch 234
Loss = 4.6699e-01, PNorm = 2.0851, GNorm = 1.4752, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.613615
Epoch 236
Validation auc = 0.614085
Epoch 237
Validation auc = 0.608451
Epoch 238
Validation auc = 0.605634
Epoch 239
Loss = 5.4408e-01, PNorm = 2.0997, GNorm = 3.3159, lr_0 = 6.7200e-04
Validation auc = 0.611268
Epoch 240
Validation auc = 0.607042
Epoch 241
Validation auc = 0.606573
Epoch 242
Validation auc = 0.615023
Epoch 243
Validation auc = 0.620657
Epoch 244
Loss = 4.4247e-01, PNorm = 2.1160, GNorm = 13.6597, lr_0 = 6.6625e-04
Validation auc = 0.616432
Epoch 245
Validation auc = 0.606103
Epoch 246
Validation auc = 0.600469
Epoch 247
Validation auc = 0.604695
Epoch 248
Validation auc = 0.615493
Epoch 249
Loss = 4.7533e-01, PNorm = 2.1320, GNorm = 5.6038, lr_0 = 6.6056e-04
Validation auc = 0.620188
Epoch 250
Validation auc = 0.615962
Epoch 251
Validation auc = 0.614554
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.607512
Epoch 254
Loss = 4.4271e-01, PNorm = 2.1467, GNorm = 2.5928, lr_0 = 6.5491e-04
Validation auc = 0.607042
Epoch 255
Validation auc = 0.605164
Epoch 256
Validation auc = 0.618779
Epoch 257
Validation auc = 0.623474
Epoch 258
Validation auc = 0.625822
Epoch 259
Loss = 5.2760e-01, PNorm = 2.1613, GNorm = 5.2727, lr_0 = 6.4931e-04
Validation auc = 0.622066
Epoch 260
Validation auc = 0.611737
Epoch 261
Validation auc = 0.607512
Epoch 262
Validation auc = 0.615023
Epoch 263
Validation auc = 0.623474
Epoch 264
Loss = 4.3331e-01, PNorm = 2.1758, GNorm = 9.7226, lr_0 = 6.4376e-04
Validation auc = 0.623474
Epoch 265
Validation auc = 0.620657
Epoch 266
Validation auc = 0.610329
Epoch 267
Validation auc = 0.600469
Epoch 268
Validation auc = 0.599061
Epoch 269
Loss = 5.2058e-01, PNorm = 2.1910, GNorm = 10.6564, lr_0 = 6.3826e-04
Validation auc = 0.606573
Epoch 270
Validation auc = 0.620657
Epoch 271
Validation auc = 0.620188
Epoch 272
Validation auc = 0.614085
Epoch 273
Validation auc = 0.602817
Epoch 274
Loss = 4.5452e-01, PNorm = 2.2066, GNorm = 1.5941, lr_0 = 6.3280e-04
Validation auc = 0.593427
Epoch 275
Validation auc = 0.586854
Epoch 276
Validation auc = 0.585446
Epoch 277
Validation auc = 0.594836
Epoch 278
Validation auc = 0.607042
Epoch 279
Loss = 4.8425e-01, PNorm = 2.2229, GNorm = 8.9992, lr_0 = 6.2739e-04
Validation auc = 0.620657
Epoch 280
Validation auc = 0.622066
Epoch 281
Validation auc = 0.621127
Epoch 282
Validation auc = 0.611268
Epoch 283
Validation auc = 0.596714
Epoch 284
Loss = 4.4302e-01, PNorm = 2.2384, GNorm = 6.8449, lr_0 = 6.2203e-04
Validation auc = 0.586385
Epoch 285
Validation auc = 0.598122
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.623474
Epoch 288
Validation auc = 0.624413
Epoch 289
Loss = 4.8180e-01, PNorm = 2.2525, GNorm = 7.4143, lr_0 = 6.1671e-04
Validation auc = 0.615962
Epoch 290
Validation auc = 0.596244
Epoch 291
Validation auc = 0.591080
Epoch 292
Validation auc = 0.595775
Epoch 293
Validation auc = 0.601408
Epoch 294
Loss = 4.1653e-01, PNorm = 2.2670, GNorm = 1.4675, lr_0 = 6.1144e-04
Validation auc = 0.607512
Epoch 295
Validation auc = 0.613146
Epoch 296
Validation auc = 0.608451
Epoch 297
Validation auc = 0.600939
Epoch 298
Validation auc = 0.601408
Epoch 299
Loss = 4.3800e-01, PNorm = 2.2816, GNorm = 2.7626, lr_0 = 6.0621e-04
Validation auc = 0.606103
Model 0 best validation auc = 0.670423 on epoch 36
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.749548
Ensemble test auc = 0.749548
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.523944
Epoch 2
Validation auc = 0.602817
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 9.9759e-01, PNorm = 1.4293, GNorm = 17.6126, lr_0 = 6.5000e-04
Validation auc = 0.629108
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.611737
Epoch 7
Validation auc = 0.570423
Epoch 8
Validation auc = 0.520657
Epoch 9
Loss = 8.5303e-01, PNorm = 1.4283, GNorm = 12.4895, lr_0 = 9.9743e-04
Validation auc = 0.524883
Epoch 10
Validation auc = 0.581221
Epoch 11
Validation auc = 0.623005
Epoch 12
Validation auc = 0.635681
Epoch 13
Validation auc = 0.635681
Epoch 14
Loss = 8.7436e-01, PNorm = 1.4307, GNorm = 6.8146, lr_0 = 9.8890e-04
Validation auc = 0.636150
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.612207
Epoch 17
Validation auc = 0.603286
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 7.3640e-01, PNorm = 1.4348, GNorm = 7.8716, lr_0 = 9.8045e-04
Validation auc = 0.651643
Epoch 20
Validation auc = 0.654930
Epoch 21
Validation auc = 0.655869
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.646009
Epoch 24
Loss = 7.9360e-01, PNorm = 1.4405, GNorm = 6.8927, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.652113
Epoch 26
Validation auc = 0.661033
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.663850
Epoch 29
Loss = 6.9843e-01, PNorm = 1.4491, GNorm = 10.9315, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.663850
Epoch 31
Validation auc = 0.659155
Epoch 32
Validation auc = 0.661502
Epoch 33
Validation auc = 0.665728
Epoch 34
Loss = 6.8215e-01, PNorm = 1.4581, GNorm = 4.8574, lr_0 = 9.5552e-04
Validation auc = 0.666667
Epoch 35
Validation auc = 0.663380
Epoch 36
Validation auc = 0.660563
Epoch 37
Validation auc = 0.658216
Epoch 38
Validation auc = 0.650704
Epoch 39
Loss = 6.4794e-01, PNorm = 1.4676, GNorm = 10.6455, lr_0 = 9.4735e-04
Validation auc = 0.653991
Epoch 40
Validation auc = 0.656808
Epoch 41
Validation auc = 0.657277
Epoch 42
Validation auc = 0.656808
Epoch 43
Validation auc = 0.656808
Epoch 44
Loss = 6.6075e-01, PNorm = 1.4793, GNorm = 8.8856, lr_0 = 9.3925e-04
Validation auc = 0.648826
Epoch 45
Validation auc = 0.649765
Epoch 46
Validation auc = 0.652113
Epoch 47
Validation auc = 0.655399
Epoch 48
Validation auc = 0.651174
Epoch 49
Loss = 7.4303e-01, PNorm = 1.4941, GNorm = 5.3719, lr_0 = 9.3122e-04
Validation auc = 0.646479
Epoch 50
Validation auc = 0.636150
Epoch 51
Validation auc = 0.641784
Epoch 52
Validation auc = 0.646009
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 6.2714e-01, PNorm = 1.5111, GNorm = 9.5959, lr_0 = 9.2326e-04
Validation auc = 0.654930
Epoch 55
Validation auc = 0.647418
Epoch 56
Validation auc = 0.639437
Epoch 57
Validation auc = 0.629108
Epoch 58
Validation auc = 0.632864
Epoch 59
Loss = 7.1359e-01, PNorm = 1.5278, GNorm = 2.9346, lr_0 = 9.1537e-04
Validation auc = 0.648826
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.657277
Epoch 62
Validation auc = 0.656808
Epoch 63
Validation auc = 0.653521
Epoch 64
Loss = 6.0086e-01, PNorm = 1.5441, GNorm = 4.4102, lr_0 = 9.0754e-04
Validation auc = 0.651174
Epoch 65
Validation auc = 0.648357
Epoch 66
Validation auc = 0.651643
Epoch 67
Validation auc = 0.654930
Epoch 68
Validation auc = 0.660094
Epoch 69
Loss = 6.6876e-01, PNorm = 1.5609, GNorm = 2.5204, lr_0 = 8.9978e-04
Validation auc = 0.661033
Epoch 70
Validation auc = 0.660563
Epoch 71
Validation auc = 0.662441
Epoch 72
Validation auc = 0.662441
Epoch 73
Validation auc = 0.663380
Epoch 74
Loss = 5.1515e-01, PNorm = 1.5780, GNorm = 2.1335, lr_0 = 8.9209e-04
Validation auc = 0.662911
Epoch 75
Validation auc = 0.663850
Epoch 76
Validation auc = 0.656808
Epoch 77
Validation auc = 0.655399
Epoch 78
Validation auc = 0.656338
Epoch 79
Loss = 5.9187e-01, PNorm = 1.5936, GNorm = 4.6066, lr_0 = 8.8447e-04
Validation auc = 0.657277
Epoch 80
Validation auc = 0.658216
Epoch 81
Validation auc = 0.652113
Epoch 82
Validation auc = 0.655869
Epoch 83
Validation auc = 0.652582
Epoch 84
Loss = 5.8249e-01, PNorm = 1.6086, GNorm = 3.7632, lr_0 = 8.7691e-04
Validation auc = 0.647418
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.644601
Epoch 87
Validation auc = 0.640376
Epoch 88
Validation auc = 0.637559
Epoch 89
Loss = 5.2826e-01, PNorm = 1.6230, GNorm = 6.6616, lr_0 = 8.6941e-04
Validation auc = 0.635681
Epoch 90
Validation auc = 0.642254
Epoch 91
Validation auc = 0.645070
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.642723
Epoch 94
Loss = 5.3551e-01, PNorm = 1.6397, GNorm = 5.6358, lr_0 = 8.6198e-04
Validation auc = 0.634272
Epoch 95
Validation auc = 0.631455
Epoch 96
Validation auc = 0.634272
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.645540
Epoch 99
Loss = 6.3632e-01, PNorm = 1.6574, GNorm = 6.5807, lr_0 = 8.5461e-04
Validation auc = 0.644601
Epoch 100
Validation auc = 0.647887
Epoch 101
Validation auc = 0.649296
Epoch 102
Validation auc = 0.652582
Epoch 103
Validation auc = 0.657277
Epoch 104
Loss = 5.1832e-01, PNorm = 1.6745, GNorm = 6.8564, lr_0 = 8.4730e-04
Validation auc = 0.653991
Epoch 105
Validation auc = 0.658685
Epoch 106
Validation auc = 0.655399
Epoch 107
Validation auc = 0.652113
Epoch 108
Validation auc = 0.648826
Epoch 109
Loss = 6.3488e-01, PNorm = 1.6918, GNorm = 8.3359, lr_0 = 8.4006e-04
Validation auc = 0.644131
Epoch 110
Validation auc = 0.646009
Epoch 111
Validation auc = 0.642723
Epoch 112
Validation auc = 0.643192
Epoch 113
Validation auc = 0.641784
Epoch 114
Loss = 5.9342e-01, PNorm = 1.7088, GNorm = 7.0639, lr_0 = 8.3288e-04
Validation auc = 0.632394
Epoch 115
Validation auc = 0.626291
Epoch 116
Validation auc = 0.631455
Epoch 117
Validation auc = 0.639906
Epoch 118
Validation auc = 0.640376
Epoch 119
Loss = 5.6437e-01, PNorm = 1.7259, GNorm = 6.5758, lr_0 = 8.2576e-04
Validation auc = 0.636150
Epoch 120
Validation auc = 0.629108
Epoch 121
Validation auc = 0.625352
Epoch 122
Validation auc = 0.629108
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.4004e-01, PNorm = 1.7445, GNorm = 5.5999, lr_0 = 8.1870e-04
Validation auc = 0.631925
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.631455
Epoch 127
Validation auc = 0.625822
Epoch 128
Validation auc = 0.628638
Epoch 129
Loss = 4.9328e-01, PNorm = 1.7631, GNorm = 9.3132, lr_0 = 8.1170e-04
Validation auc = 0.630986
Epoch 130
Validation auc = 0.638967
Epoch 131
Validation auc = 0.639906
Epoch 132
Validation auc = 0.640845
Epoch 133
Validation auc = 0.638967
Epoch 134
Loss = 4.7335e-01, PNorm = 1.7802, GNorm = 3.6052, lr_0 = 8.0476e-04
Validation auc = 0.633333
Epoch 135
Validation auc = 0.627700
Epoch 136
Validation auc = 0.629577
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.636620
Epoch 139
Loss = 4.0224e-01, PNorm = 1.7981, GNorm = 5.2157, lr_0 = 7.9788e-04
Validation auc = 0.634742
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623944
Epoch 142
Validation auc = 0.621596
Epoch 143
Validation auc = 0.624413
Epoch 144
Loss = 5.0524e-01, PNorm = 1.8151, GNorm = 4.4290, lr_0 = 7.9106e-04
Validation auc = 0.625352
Epoch 145
Validation auc = 0.625822
Epoch 146
Validation auc = 0.627230
Epoch 147
Validation auc = 0.623005
Epoch 148
Validation auc = 0.623005
Epoch 149
Loss = 4.8836e-01, PNorm = 1.8332, GNorm = 7.5745, lr_0 = 7.8430e-04
Validation auc = 0.622535
Epoch 150
Validation auc = 0.623005
Epoch 151
Validation auc = 0.622066
Epoch 152
Validation auc = 0.622066
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 5.2468e-01, PNorm = 1.8524, GNorm = 4.7148, lr_0 = 7.7759e-04
Validation auc = 0.632864
Epoch 155
Validation auc = 0.637089
Epoch 156
Validation auc = 0.638028
Epoch 157
Validation auc = 0.634272
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 4.8263e-01, PNorm = 1.8693, GNorm = 14.7897, lr_0 = 7.7095e-04
Validation auc = 0.614085
Epoch 160
Validation auc = 0.628638
Epoch 161
Validation auc = 0.635681
Epoch 162
Validation auc = 0.635211
Epoch 163
Validation auc = 0.634272
Epoch 164
Loss = 5.3101e-01, PNorm = 1.8867, GNorm = 3.0549, lr_0 = 7.6436e-04
Validation auc = 0.630516
Epoch 165
Validation auc = 0.627700
Epoch 166
Validation auc = 0.628638
Epoch 167
Validation auc = 0.628169
Epoch 168
Validation auc = 0.628638
Epoch 169
Loss = 5.4071e-01, PNorm = 1.9024, GNorm = 12.6733, lr_0 = 7.5782e-04
Validation auc = 0.630047
Epoch 170
Validation auc = 0.634742
Epoch 171
Validation auc = 0.637089
Epoch 172
Validation auc = 0.637559
Epoch 173
Validation auc = 0.635211
Epoch 174
Loss = 4.6642e-01, PNorm = 1.9194, GNorm = 2.7001, lr_0 = 7.5134e-04
Validation auc = 0.634742
Epoch 175
Validation auc = 0.634742
Epoch 176
Validation auc = 0.634272
Epoch 177
Validation auc = 0.635211
Epoch 178
Validation auc = 0.632394
Epoch 179
Loss = 5.0668e-01, PNorm = 1.9353, GNorm = 2.5393, lr_0 = 7.4492e-04
Validation auc = 0.627700
Epoch 180
Validation auc = 0.629108
Epoch 181
Validation auc = 0.633803
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.630986
Epoch 184
Loss = 4.8455e-01, PNorm = 1.9503, GNorm = 6.8933, lr_0 = 7.3855e-04
Validation auc = 0.619249
Epoch 185
Validation auc = 0.618310
Epoch 186
Validation auc = 0.616901
Epoch 187
Validation auc = 0.622066
Epoch 188
Validation auc = 0.625352
Epoch 189
Loss = 5.1734e-01, PNorm = 1.9682, GNorm = 5.2823, lr_0 = 7.3224e-04
Validation auc = 0.625822
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.626291
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.615962
Epoch 194
Loss = 5.0185e-01, PNorm = 1.9844, GNorm = 6.3254, lr_0 = 7.2598e-04
Validation auc = 0.614085
Epoch 195
Validation auc = 0.619718
Epoch 196
Validation auc = 0.622066
Epoch 197
Validation auc = 0.621127
Epoch 198
Validation auc = 0.623005
Epoch 199
Loss = 4.7910e-01, PNorm = 2.0013, GNorm = 4.1339, lr_0 = 7.1977e-04
Validation auc = 0.624883
Epoch 200
Validation auc = 0.624413
Epoch 201
Validation auc = 0.622066
Epoch 202
Validation auc = 0.615962
Epoch 203
Validation auc = 0.615493
Epoch 204
Loss = 4.9828e-01, PNorm = 2.0183, GNorm = 6.3670, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.621596
Epoch 206
Validation auc = 0.618779
Epoch 207
Validation auc = 0.612676
Epoch 208
Validation auc = 0.613615
Epoch 209
Loss = 4.8540e-01, PNorm = 2.0377, GNorm = 7.7208, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.620188
Epoch 211
Validation auc = 0.615962
Epoch 212
Validation auc = 0.611268
Epoch 213
Validation auc = 0.605164
Epoch 214
Loss = 4.6988e-01, PNorm = 2.0553, GNorm = 2.9635, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.601878
Epoch 216
Validation auc = 0.610798
Epoch 217
Validation auc = 0.622535
Epoch 218
Validation auc = 0.625822
Epoch 219
Loss = 4.9844e-01, PNorm = 2.0699, GNorm = 5.6955, lr_0 = 6.9548e-04
Validation auc = 0.622066
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.614085
Epoch 222
Validation auc = 0.612676
Epoch 223
Validation auc = 0.609859
Epoch 224
Loss = 4.6585e-01, PNorm = 2.0845, GNorm = 3.5803, lr_0 = 6.8953e-04
Validation auc = 0.615962
Epoch 225
Validation auc = 0.623005
Epoch 226
Validation auc = 0.626291
Epoch 227
Validation auc = 0.630986
Epoch 228
Validation auc = 0.631925
Epoch 229
Loss = 4.3998e-01, PNorm = 2.0987, GNorm = 3.0070, lr_0 = 6.8364e-04
Validation auc = 0.629108
Epoch 230
Validation auc = 0.626291
Epoch 231
Validation auc = 0.628638
Epoch 232
Validation auc = 0.628638
Epoch 233
Validation auc = 0.631925
Epoch 234
Loss = 4.9314e-01, PNorm = 2.1133, GNorm = 14.8437, lr_0 = 6.7779e-04
Validation auc = 0.632394
Epoch 235
Validation auc = 0.622066
Epoch 236
Validation auc = 0.623474
Epoch 237
Validation auc = 0.622535
Epoch 238
Validation auc = 0.619249
Epoch 239
Loss = 4.6616e-01, PNorm = 2.1324, GNorm = 4.4253, lr_0 = 6.7200e-04
Validation auc = 0.617371
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.621596
Epoch 242
Validation auc = 0.628638
Epoch 243
Validation auc = 0.629577
Epoch 244
Loss = 3.9680e-01, PNorm = 2.1487, GNorm = 9.1648, lr_0 = 6.6625e-04
Validation auc = 0.631925
Epoch 245
Validation auc = 0.623474
Epoch 246
Validation auc = 0.621596
Epoch 247
Validation auc = 0.622535
Epoch 248
Validation auc = 0.623474
Epoch 249
Loss = 4.3949e-01, PNorm = 2.1643, GNorm = 3.7447, lr_0 = 6.6056e-04
Validation auc = 0.624883
Epoch 250
Validation auc = 0.625352
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.630047
Epoch 253
Validation auc = 0.624413
Epoch 254
Loss = 4.3902e-01, PNorm = 2.1794, GNorm = 3.8139, lr_0 = 6.5491e-04
Validation auc = 0.615023
Epoch 255
Validation auc = 0.614554
Epoch 256
Validation auc = 0.621596
Epoch 257
Validation auc = 0.623005
Epoch 258
Validation auc = 0.623474
Epoch 259
Loss = 4.0971e-01, PNorm = 2.1940, GNorm = 2.2890, lr_0 = 6.4931e-04
Validation auc = 0.621127
Epoch 260
Validation auc = 0.619718
Epoch 261
Validation auc = 0.615962
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.601878
Epoch 264
Loss = 4.8231e-01, PNorm = 2.2081, GNorm = 5.4871, lr_0 = 6.4376e-04
Validation auc = 0.608920
Epoch 265
Validation auc = 0.616432
Epoch 266
Validation auc = 0.619718
Epoch 267
Validation auc = 0.616901
Epoch 268
Validation auc = 0.611737
Epoch 269
Loss = 4.5606e-01, PNorm = 2.2235, GNorm = 5.5449, lr_0 = 6.3826e-04
Validation auc = 0.604225
Epoch 270
Validation auc = 0.610329
Epoch 271
Validation auc = 0.615493
Epoch 272
Validation auc = 0.621596
Epoch 273
Validation auc = 0.621127
Epoch 274
Loss = 4.4568e-01, PNorm = 2.2385, GNorm = 3.0867, lr_0 = 6.3280e-04
Validation auc = 0.615962
Epoch 275
Validation auc = 0.609859
Epoch 276
Validation auc = 0.605164
Epoch 277
Validation auc = 0.604695
Epoch 278
Validation auc = 0.615962
Epoch 279
Loss = 4.0450e-01, PNorm = 2.2526, GNorm = 5.1293, lr_0 = 6.2739e-04
Validation auc = 0.619718
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.607981
Epoch 282
Validation auc = 0.600000
Epoch 283
Validation auc = 0.598122
Epoch 284
Loss = 4.4415e-01, PNorm = 2.2686, GNorm = 4.7029, lr_0 = 6.2203e-04
Validation auc = 0.603756
Epoch 285
Validation auc = 0.612676
Epoch 286
Validation auc = 0.618779
Epoch 287
Validation auc = 0.620188
Epoch 288
Validation auc = 0.625822
Epoch 289
Loss = 4.5854e-01, PNorm = 2.2850, GNorm = 10.2624, lr_0 = 6.1671e-04
Validation auc = 0.617371
Epoch 290
Validation auc = 0.610798
Epoch 291
Validation auc = 0.610329
Epoch 292
Validation auc = 0.610329
Epoch 293
Validation auc = 0.610329
Epoch 294
Loss = 3.8565e-01, PNorm = 2.3000, GNorm = 1.3551, lr_0 = 6.1144e-04
Validation auc = 0.613615
Epoch 295
Validation auc = 0.617840
Epoch 296
Validation auc = 0.620188
Epoch 297
Validation auc = 0.622066
Epoch 298
Validation auc = 0.619718
Epoch 299
Loss = 4.3725e-01, PNorm = 2.3129, GNorm = 3.4355, lr_0 = 6.0621e-04
Validation auc = 0.618779
Model 0 best validation auc = 0.666667 on epoch 34
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.748344
Ensemble test auc = 0.748344
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.519718
Epoch 2
Validation auc = 0.591080
Epoch 3
Validation auc = 0.620188
Epoch 4
Loss = 8.8586e-01, PNorm = 1.4291, GNorm = 12.2637, lr_0 = 6.5000e-04
Validation auc = 0.626291
Epoch 5
Validation auc = 0.624883
Epoch 6
Validation auc = 0.613615
Epoch 7
Validation auc = 0.588263
Epoch 8
Validation auc = 0.544131
Epoch 9
Loss = 7.9557e-01, PNorm = 1.4285, GNorm = 20.1063, lr_0 = 9.9743e-04
Validation auc = 0.569484
Epoch 10
Validation auc = 0.607981
Epoch 11
Validation auc = 0.628169
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.2866e-01, PNorm = 1.4288, GNorm = 15.2582, lr_0 = 9.8890e-04
Validation auc = 0.629577
Epoch 15
Validation auc = 0.616901
Epoch 16
Validation auc = 0.600939
Epoch 17
Validation auc = 0.597183
Epoch 18
Validation auc = 0.627230
Epoch 19
Loss = 7.5688e-01, PNorm = 1.4312, GNorm = 3.0620, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.645540
Epoch 21
Validation auc = 0.646009
Epoch 22
Validation auc = 0.643662
Epoch 23
Validation auc = 0.633803
Epoch 24
Loss = 7.5050e-01, PNorm = 1.4362, GNorm = 11.6952, lr_0 = 9.7207e-04
Validation auc = 0.620188
Epoch 25
Validation auc = 0.639906
Epoch 26
Validation auc = 0.654460
Epoch 27
Validation auc = 0.658216
Epoch 28
Validation auc = 0.655869
Epoch 29
Loss = 7.4706e-01, PNorm = 1.4438, GNorm = 4.0917, lr_0 = 9.6376e-04
Validation auc = 0.651643
Epoch 30
Validation auc = 0.646009
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.650235
Epoch 33
Validation auc = 0.652113
Epoch 34
Loss = 6.3330e-01, PNorm = 1.4524, GNorm = 7.9728, lr_0 = 9.5552e-04
Validation auc = 0.651643
Epoch 35
Validation auc = 0.652113
Epoch 36
Validation auc = 0.656338
Epoch 37
Validation auc = 0.652582
Epoch 38
Validation auc = 0.647887
Epoch 39
Loss = 6.8028e-01, PNorm = 1.4630, GNorm = 14.5606, lr_0 = 9.4735e-04
Validation auc = 0.653052
Epoch 40
Validation auc = 0.656338
Epoch 41
Validation auc = 0.658216
Epoch 42
Validation auc = 0.658685
Epoch 43
Validation auc = 0.659624
Epoch 44
Loss = 6.7792e-01, PNorm = 1.4775, GNorm = 4.0984, lr_0 = 9.3925e-04
Validation auc = 0.647887
Epoch 45
Validation auc = 0.653991
Epoch 46
Validation auc = 0.656338
Epoch 47
Validation auc = 0.656338
Epoch 48
Validation auc = 0.655399
Epoch 49
Loss = 7.0570e-01, PNorm = 1.4927, GNorm = 6.0217, lr_0 = 9.3122e-04
Validation auc = 0.654460
Epoch 50
Validation auc = 0.644601
Epoch 51
Validation auc = 0.650704
Epoch 52
Validation auc = 0.654460
Epoch 53
Validation auc = 0.661502
Epoch 54
Loss = 6.9549e-01, PNorm = 1.5076, GNorm = 14.5819, lr_0 = 9.2326e-04
Validation auc = 0.661972
Epoch 55
Validation auc = 0.655399
Epoch 56
Validation auc = 0.649296
Epoch 57
Validation auc = 0.638498
Epoch 58
Validation auc = 0.642723
Epoch 59
Loss = 5.7977e-01, PNorm = 1.5220, GNorm = 5.4012, lr_0 = 9.1537e-04
Validation auc = 0.651643
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.652582
Epoch 62
Validation auc = 0.652582
Epoch 63
Validation auc = 0.650704
Epoch 64
Loss = 6.1430e-01, PNorm = 1.5358, GNorm = 6.3499, lr_0 = 9.0754e-04
Validation auc = 0.642254
Epoch 65
Validation auc = 0.633803
Epoch 66
Validation auc = 0.636620
Epoch 67
Validation auc = 0.646948
Epoch 68
Validation auc = 0.646948
Epoch 69
Loss = 6.0110e-01, PNorm = 1.5510, GNorm = 8.5418, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.639437
Epoch 71
Validation auc = 0.635211
Epoch 72
Validation auc = 0.632394
Epoch 73
Validation auc = 0.628638
Epoch 74
Loss = 5.8872e-01, PNorm = 1.5674, GNorm = 2.9189, lr_0 = 8.9209e-04
Validation auc = 0.625352
Epoch 75
Validation auc = 0.627700
Epoch 76
Validation auc = 0.630986
Epoch 77
Validation auc = 0.619718
Epoch 78
Validation auc = 0.620188
Epoch 79
Loss = 6.2209e-01, PNorm = 1.5878, GNorm = 16.1789, lr_0 = 8.8447e-04
Validation auc = 0.620188
Epoch 80
Validation auc = 0.626291
Epoch 81
Validation auc = 0.628638
Epoch 82
Validation auc = 0.627700
Epoch 83
Validation auc = 0.629108
Epoch 84
Loss = 5.5267e-01, PNorm = 1.6055, GNorm = 3.2536, lr_0 = 8.7691e-04
Validation auc = 0.624883
Epoch 85
Validation auc = 0.615493
Epoch 86
Validation auc = 0.613615
Epoch 87
Validation auc = 0.626291
Epoch 88
Validation auc = 0.631455
Epoch 89
Loss = 5.2626e-01, PNorm = 1.6237, GNorm = 7.8611, lr_0 = 8.6941e-04
Validation auc = 0.631925
Epoch 90
Validation auc = 0.632394
Epoch 91
Validation auc = 0.631925
Epoch 92
Validation auc = 0.635681
Epoch 93
Validation auc = 0.636150
Epoch 94
Loss = 6.0428e-01, PNorm = 1.6410, GNorm = 7.5983, lr_0 = 8.6198e-04
Validation auc = 0.641784
Epoch 95
Validation auc = 0.640376
Epoch 96
Validation auc = 0.639437
Epoch 97
Validation auc = 0.642723
Epoch 98
Validation auc = 0.647418
Epoch 99
Loss = 6.4061e-01, PNorm = 1.6602, GNorm = 10.1908, lr_0 = 8.5461e-04
Validation auc = 0.646948
Epoch 100
Validation auc = 0.643662
Epoch 101
Validation auc = 0.643662
Epoch 102
Validation auc = 0.642723
Epoch 103
Validation auc = 0.640376
Epoch 104
Loss = 5.7082e-01, PNorm = 1.6776, GNorm = 2.6980, lr_0 = 8.4730e-04
Validation auc = 0.638498
Epoch 105
Validation auc = 0.637559
Epoch 106
Validation auc = 0.641784
Epoch 107
Validation auc = 0.639437
Epoch 108
Validation auc = 0.641315
Epoch 109
Loss = 6.0393e-01, PNorm = 1.6975, GNorm = 17.4349, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638498
Epoch 111
Validation auc = 0.638967
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 6.5307e-01, PNorm = 1.7180, GNorm = 2.7600, lr_0 = 8.3288e-04
Validation auc = 0.636620
Epoch 115
Validation auc = 0.628638
Epoch 116
Validation auc = 0.640845
Epoch 117
Validation auc = 0.643192
Epoch 118
Validation auc = 0.642723
Epoch 119
Loss = 5.1972e-01, PNorm = 1.7380, GNorm = 3.8038, lr_0 = 8.2576e-04
Validation auc = 0.641784
Epoch 120
Validation auc = 0.638967
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.640376
Epoch 123
Validation auc = 0.643662
Epoch 124
Loss = 5.8020e-01, PNorm = 1.7574, GNorm = 4.2049, lr_0 = 8.1870e-04
Validation auc = 0.642254
Epoch 125
Validation auc = 0.645070
Epoch 126
Validation auc = 0.639437
Epoch 127
Validation auc = 0.632394
Epoch 128
Validation auc = 0.635211
Epoch 129
Loss = 5.2628e-01, PNorm = 1.7748, GNorm = 3.1729, lr_0 = 8.1170e-04
Validation auc = 0.632394
Epoch 130
Validation auc = 0.631925
Epoch 131
Validation auc = 0.635211
Epoch 132
Validation auc = 0.637559
Epoch 133
Validation auc = 0.635211
Epoch 134
Loss = 4.5229e-01, PNorm = 1.7935, GNorm = 4.3004, lr_0 = 8.0476e-04
Validation auc = 0.634272
Epoch 135
Validation auc = 0.634272
Epoch 136
Validation auc = 0.632394
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.636150
Epoch 139
Loss = 4.3339e-01, PNorm = 1.8117, GNorm = 4.2834, lr_0 = 7.9788e-04
Validation auc = 0.639437
Epoch 140
Validation auc = 0.638028
Epoch 141
Validation auc = 0.638967
Epoch 142
Validation auc = 0.636620
Epoch 143
Validation auc = 0.635211
Epoch 144
Loss = 5.4781e-01, PNorm = 1.8285, GNorm = 14.1898, lr_0 = 7.9106e-04
Validation auc = 0.635211
Epoch 145
Validation auc = 0.637559
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.637559
Epoch 149
Loss = 5.8040e-01, PNorm = 1.8430, GNorm = 3.3973, lr_0 = 7.8430e-04
Validation auc = 0.635211
Epoch 150
Validation auc = 0.629108
Epoch 151
Validation auc = 0.622535
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.620657
Epoch 154
Loss = 6.1135e-01, PNorm = 1.8598, GNorm = 4.5875, lr_0 = 7.7759e-04
Validation auc = 0.621127
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.623474
Epoch 157
Validation auc = 0.619718
Epoch 158
Validation auc = 0.613146
Epoch 159
Loss = 5.4355e-01, PNorm = 1.8761, GNorm = 2.5879, lr_0 = 7.7095e-04
Validation auc = 0.604225
Epoch 160
Validation auc = 0.610798
Epoch 161
Validation auc = 0.615962
Epoch 162
Validation auc = 0.615023
Epoch 163
Validation auc = 0.615493
Epoch 164
Loss = 5.0266e-01, PNorm = 1.8932, GNorm = 6.5454, lr_0 = 7.6436e-04
Validation auc = 0.610798
Epoch 165
Validation auc = 0.606103
Epoch 166
Validation auc = 0.605164
Epoch 167
Validation auc = 0.605634
Epoch 168
Validation auc = 0.615023
Epoch 169
Loss = 4.6243e-01, PNorm = 1.9094, GNorm = 3.3338, lr_0 = 7.5782e-04
Validation auc = 0.623005
Epoch 170
Validation auc = 0.628638
Epoch 171
Validation auc = 0.627700
Epoch 172
Validation auc = 0.623474
Epoch 173
Validation auc = 0.611268
Epoch 174
Loss = 5.7171e-01, PNorm = 1.9270, GNorm = 7.5231, lr_0 = 7.5134e-04
Validation auc = 0.611268
Epoch 175
Validation auc = 0.623005
Epoch 176
Validation auc = 0.624883
Epoch 177
Validation auc = 0.622066
Epoch 178
Validation auc = 0.620657
Epoch 179
Loss = 5.8851e-01, PNorm = 1.9455, GNorm = 4.5911, lr_0 = 7.4492e-04
Validation auc = 0.621596
Epoch 180
Validation auc = 0.621127
Epoch 181
Validation auc = 0.625352
Epoch 182
Validation auc = 0.626761
Epoch 183
Validation auc = 0.625822
Epoch 184
Loss = 4.6961e-01, PNorm = 1.9632, GNorm = 3.8311, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.620657
Epoch 186
Validation auc = 0.623474
Epoch 187
Validation auc = 0.623944
Epoch 188
Validation auc = 0.631455
Epoch 189
Loss = 5.0168e-01, PNorm = 1.9803, GNorm = 4.0121, lr_0 = 7.3224e-04
Validation auc = 0.633333
Epoch 190
Validation auc = 0.632394
Epoch 191
Validation auc = 0.629108
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 5.8890e-01, PNorm = 1.9976, GNorm = 19.9397, lr_0 = 7.2598e-04
Validation auc = 0.611737
Epoch 195
Validation auc = 0.625352
Epoch 196
Validation auc = 0.630047
Epoch 197
Validation auc = 0.628638
Epoch 198
Validation auc = 0.625352
Epoch 199
Loss = 4.9802e-01, PNorm = 2.0124, GNorm = 10.9474, lr_0 = 7.1977e-04
Validation auc = 0.617371
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.616432
Epoch 202
Validation auc = 0.618779
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 5.0065e-01, PNorm = 2.0263, GNorm = 2.8241, lr_0 = 7.1362e-04
Validation auc = 0.624883
Epoch 205
Validation auc = 0.618779
Epoch 206
Validation auc = 0.615493
Epoch 207
Validation auc = 0.609859
Epoch 208
Validation auc = 0.608451
Epoch 209
Loss = 4.1903e-01, PNorm = 2.0408, GNorm = 2.9517, lr_0 = 7.0752e-04
Validation auc = 0.614554
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.612207
Epoch 212
Validation auc = 0.607042
Epoch 213
Validation auc = 0.600000
Epoch 214
Loss = 4.6275e-01, PNorm = 2.0548, GNorm = 12.6199, lr_0 = 7.0147e-04
Validation auc = 0.604225
Epoch 215
Validation auc = 0.607042
Epoch 216
Validation auc = 0.606573
Epoch 217
Validation auc = 0.599531
Epoch 218
Validation auc = 0.598122
Epoch 219
Loss = 5.0344e-01, PNorm = 2.0690, GNorm = 4.0257, lr_0 = 6.9548e-04
Validation auc = 0.601408
Epoch 220
Validation auc = 0.611268
Epoch 221
Validation auc = 0.618779
Epoch 222
Validation auc = 0.623474
Epoch 223
Validation auc = 0.623474
Epoch 224
Loss = 5.0106e-01, PNorm = 2.0857, GNorm = 3.0750, lr_0 = 6.8953e-04
Validation auc = 0.621127
Epoch 225
Validation auc = 0.622066
Epoch 226
Validation auc = 0.623005
Epoch 227
Validation auc = 0.623474
Epoch 228
Validation auc = 0.624413
Epoch 229
Loss = 4.5113e-01, PNorm = 2.1062, GNorm = 2.2310, lr_0 = 6.8364e-04
Validation auc = 0.622535
Epoch 230
Validation auc = 0.621127
Epoch 231
Validation auc = 0.622066
Epoch 232
Validation auc = 0.622535
Epoch 233
Validation auc = 0.622535
Epoch 234
Loss = 4.8515e-01, PNorm = 2.1252, GNorm = 2.3546, lr_0 = 6.7779e-04
Validation auc = 0.621596
Epoch 235
Validation auc = 0.616432
Epoch 236
Validation auc = 0.609390
Epoch 237
Validation auc = 0.607512
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 5.3043e-01, PNorm = 2.1422, GNorm = 5.9919, lr_0 = 6.7200e-04
Validation auc = 0.611737
Epoch 240
Validation auc = 0.615023
Epoch 241
Validation auc = 0.611268
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.1665e-01, PNorm = 2.1563, GNorm = 7.0866, lr_0 = 6.6625e-04
Validation auc = 0.609859
Epoch 245
Validation auc = 0.610798
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.609390
Epoch 248
Validation auc = 0.607981
Epoch 249
Loss = 3.9119e-01, PNorm = 2.1700, GNorm = 2.8109, lr_0 = 6.6056e-04
Validation auc = 0.608920
Epoch 250
Validation auc = 0.610329
Epoch 251
Validation auc = 0.610798
Epoch 252
Validation auc = 0.610798
Epoch 253
Validation auc = 0.608920
Epoch 254
Loss = 3.8263e-01, PNorm = 2.1828, GNorm = 3.8638, lr_0 = 6.5491e-04
Validation auc = 0.605164
Epoch 255
Validation auc = 0.603286
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.612207
Epoch 258
Validation auc = 0.611737
Epoch 259
Loss = 5.1737e-01, PNorm = 2.1977, GNorm = 4.1483, lr_0 = 6.4931e-04
Validation auc = 0.613146
Epoch 260
Validation auc = 0.618310
Epoch 261
Validation auc = 0.621127
Epoch 262
Validation auc = 0.618310
Epoch 263
Validation auc = 0.615023
Epoch 264
Loss = 4.5687e-01, PNorm = 2.2115, GNorm = 2.7287, lr_0 = 6.4376e-04
Validation auc = 0.615023
Epoch 265
Validation auc = 0.615023
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.620657
Epoch 268
Validation auc = 0.619249
Epoch 269
Loss = 5.1244e-01, PNorm = 2.2260, GNorm = 3.7799, lr_0 = 6.3826e-04
Validation auc = 0.614085
Epoch 270
Validation auc = 0.612676
Epoch 271
Validation auc = 0.609859
Epoch 272
Validation auc = 0.605164
Epoch 273
Validation auc = 0.600000
Epoch 274
Loss = 3.9096e-01, PNorm = 2.2391, GNorm = 1.6001, lr_0 = 6.3280e-04
Validation auc = 0.601408
Epoch 275
Validation auc = 0.605634
Epoch 276
Validation auc = 0.607042
Epoch 277
Validation auc = 0.600000
Epoch 278
Validation auc = 0.607981
Epoch 279
Loss = 4.9594e-01, PNorm = 2.2521, GNorm = 2.4361, lr_0 = 6.2739e-04
Validation auc = 0.610798
Epoch 280
Validation auc = 0.613146
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.610329
Epoch 283
Validation auc = 0.610798
Epoch 284
Loss = 4.4423e-01, PNorm = 2.2653, GNorm = 1.5217, lr_0 = 6.2203e-04
Validation auc = 0.610798
Epoch 285
Validation auc = 0.610798
Epoch 286
Validation auc = 0.614554
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.627230
Epoch 289
Loss = 4.5861e-01, PNorm = 2.2786, GNorm = 3.9562, lr_0 = 6.1671e-04
Validation auc = 0.628638
Epoch 290
Validation auc = 0.622535
Epoch 291
Validation auc = 0.615962
Epoch 292
Validation auc = 0.612207
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.3682e-01, PNorm = 2.2948, GNorm = 3.4585, lr_0 = 6.1144e-04
Validation auc = 0.614554
Epoch 295
Validation auc = 0.622535
Epoch 296
Validation auc = 0.626761
Epoch 297
Validation auc = 0.625822
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 3.8347e-01, PNorm = 2.3102, GNorm = 1.6262, lr_0 = 6.0621e-04
Validation auc = 0.615023
Model 0 best validation auc = 0.661972 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763998
Ensemble test auc = 0.763998
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.521127
Epoch 2
Validation auc = 0.596714
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 8.6285e-01, PNorm = 1.4293, GNorm = 19.5736, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.610329
Epoch 7
Validation auc = 0.556338
Epoch 8
Validation auc = 0.523944
Epoch 9
Loss = 8.5027e-01, PNorm = 1.4281, GNorm = 21.5182, lr_0 = 9.9743e-04
Validation auc = 0.551643
Epoch 10
Validation auc = 0.611737
Epoch 11
Validation auc = 0.627230
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.632864
Epoch 14
Loss = 9.0606e-01, PNorm = 1.4287, GNorm = 8.0382, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.625822
Epoch 16
Validation auc = 0.615023
Epoch 17
Validation auc = 0.621596
Epoch 18
Validation auc = 0.628169
Epoch 19
Loss = 7.0977e-01, PNorm = 1.4305, GNorm = 4.1209, lr_0 = 9.8045e-04
Validation auc = 0.638498
Epoch 20
Validation auc = 0.646479
Epoch 21
Validation auc = 0.650704
Epoch 22
Validation auc = 0.646479
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.7412e-01, PNorm = 1.4356, GNorm = 7.1859, lr_0 = 9.7207e-04
Validation auc = 0.654460
Epoch 25
Validation auc = 0.651174
Epoch 26
Validation auc = 0.652582
Epoch 27
Validation auc = 0.650704
Epoch 28
Validation auc = 0.648826
Epoch 29
Loss = 7.4411e-01, PNorm = 1.4429, GNorm = 3.0357, lr_0 = 9.6376e-04
Validation auc = 0.650704
Epoch 30
Validation auc = 0.654930
Epoch 31
Validation auc = 0.656338
Epoch 32
Validation auc = 0.657746
Epoch 33
Validation auc = 0.659155
Epoch 34
Loss = 7.1542e-01, PNorm = 1.4516, GNorm = 2.3752, lr_0 = 9.5552e-04
Validation auc = 0.660094
Epoch 35
Validation auc = 0.665728
Epoch 36
Validation auc = 0.660094
Epoch 37
Validation auc = 0.663380
Epoch 38
Validation auc = 0.665258
Epoch 39
Loss = 6.4328e-01, PNorm = 1.4619, GNorm = 3.0699, lr_0 = 9.4735e-04
Validation auc = 0.664319
Epoch 40
Validation auc = 0.662911
Epoch 41
Validation auc = 0.665258
Epoch 42
Validation auc = 0.667136
Epoch 43
Validation auc = 0.667136
Epoch 44
Loss = 6.3072e-01, PNorm = 1.4729, GNorm = 6.4171, lr_0 = 9.3925e-04
Validation auc = 0.667136
Epoch 45
Validation auc = 0.668075
Epoch 46
Validation auc = 0.668545
Epoch 47
Validation auc = 0.668545
Epoch 48
Validation auc = 0.664789
Epoch 49
Loss = 6.3557e-01, PNorm = 1.4854, GNorm = 3.6275, lr_0 = 9.3122e-04
Validation auc = 0.661033
Epoch 50
Validation auc = 0.658216
Epoch 51
Validation auc = 0.656808
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.658685
Epoch 54
Loss = 5.9575e-01, PNorm = 1.4990, GNorm = 3.6301, lr_0 = 9.2326e-04
Validation auc = 0.657277
Epoch 55
Validation auc = 0.654930
Epoch 56
Validation auc = 0.647887
Epoch 57
Validation auc = 0.639437
Epoch 58
Validation auc = 0.638498
Epoch 59
Loss = 5.9513e-01, PNorm = 1.5130, GNorm = 3.1648, lr_0 = 9.1537e-04
Validation auc = 0.642723
Epoch 60
Validation auc = 0.649765
Epoch 61
Validation auc = 0.648357
Epoch 62
Validation auc = 0.648826
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.9288e-01, PNorm = 1.5278, GNorm = 8.4824, lr_0 = 9.0754e-04
Validation auc = 0.649296
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.629108
Epoch 67
Validation auc = 0.635681
Epoch 68
Validation auc = 0.642723
Epoch 69
Loss = 5.8638e-01, PNorm = 1.5439, GNorm = 11.3987, lr_0 = 8.9978e-04
Validation auc = 0.645540
Epoch 70
Validation auc = 0.645070
Epoch 71
Validation auc = 0.643662
Epoch 72
Validation auc = 0.638498
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.3847e-01, PNorm = 1.5597, GNorm = 2.6858, lr_0 = 8.9209e-04
Validation auc = 0.647418
Epoch 75
Validation auc = 0.650235
Epoch 76
Validation auc = 0.650704
Epoch 77
Validation auc = 0.650235
Epoch 78
Validation auc = 0.647418
Epoch 79
Loss = 5.2846e-01, PNorm = 1.5755, GNorm = 5.4657, lr_0 = 8.8447e-04
Validation auc = 0.644601
Epoch 80
Validation auc = 0.640376
Epoch 81
Validation auc = 0.631455
Epoch 82
Validation auc = 0.628169
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 6.4363e-01, PNorm = 1.5914, GNorm = 10.1315, lr_0 = 8.7691e-04
Validation auc = 0.639437
Epoch 85
Validation auc = 0.634272
Epoch 86
Validation auc = 0.632864
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.634272
Epoch 89
Loss = 5.3499e-01, PNorm = 1.6067, GNorm = 2.9712, lr_0 = 8.6941e-04
Validation auc = 0.638498
Epoch 90
Validation auc = 0.639906
Epoch 91
Validation auc = 0.643662
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.645070
Epoch 94
Loss = 4.9280e-01, PNorm = 1.6194, GNorm = 1.7038, lr_0 = 8.6198e-04
Validation auc = 0.646009
Epoch 95
Validation auc = 0.646479
Epoch 96
Validation auc = 0.646479
Epoch 97
Validation auc = 0.647887
Epoch 98
Validation auc = 0.651643
Epoch 99
Loss = 6.5532e-01, PNorm = 1.6381, GNorm = 5.8817, lr_0 = 8.5461e-04
Validation auc = 0.652582
Epoch 100
Validation auc = 0.653052
Epoch 101
Validation auc = 0.653521
Epoch 102
Validation auc = 0.653521
Epoch 103
Validation auc = 0.650704
Epoch 104
Loss = 5.3770e-01, PNorm = 1.6575, GNorm = 4.8871, lr_0 = 8.4730e-04
Validation auc = 0.647887
Epoch 105
Validation auc = 0.646948
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.643662
Epoch 108
Validation auc = 0.638498
Epoch 109
Loss = 6.1050e-01, PNorm = 1.6755, GNorm = 17.3471, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.644601
Epoch 111
Validation auc = 0.643192
Epoch 112
Validation auc = 0.646009
Epoch 113
Validation auc = 0.647418
Epoch 114
Loss = 7.0645e-01, PNorm = 1.6916, GNorm = 6.0938, lr_0 = 8.3288e-04
Validation auc = 0.646948
Epoch 115
Validation auc = 0.647887
Epoch 116
Validation auc = 0.650235
Epoch 117
Validation auc = 0.651174
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 6.1206e-01, PNorm = 1.7078, GNorm = 10.1690, lr_0 = 8.2576e-04
Validation auc = 0.646948
Epoch 120
Validation auc = 0.639906
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.634272
Epoch 123
Validation auc = 0.635681
Epoch 124
Loss = 4.9756e-01, PNorm = 1.7231, GNorm = 3.4083, lr_0 = 8.1870e-04
Validation auc = 0.632394
Epoch 125
Validation auc = 0.628638
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.618779
Epoch 128
Validation auc = 0.633333
Epoch 129
Loss = 5.4796e-01, PNorm = 1.7402, GNorm = 10.3712, lr_0 = 8.1170e-04
Validation auc = 0.641315
Epoch 130
Validation auc = 0.642254
Epoch 131
Validation auc = 0.636620
Epoch 132
Validation auc = 0.628169
Epoch 133
Validation auc = 0.630047
Epoch 134
Loss = 4.8036e-01, PNorm = 1.7573, GNorm = 2.1051, lr_0 = 8.0476e-04
Validation auc = 0.628638
Epoch 135
Validation auc = 0.635211
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.635211
Epoch 139
Loss = 4.4084e-01, PNorm = 1.7754, GNorm = 2.2210, lr_0 = 7.9788e-04
Validation auc = 0.637559
Epoch 140
Validation auc = 0.633333
Epoch 141
Validation auc = 0.634742
Epoch 142
Validation auc = 0.634742
Epoch 143
Validation auc = 0.638028
Epoch 144
Loss = 5.0114e-01, PNorm = 1.7922, GNorm = 6.7258, lr_0 = 7.9106e-04
Validation auc = 0.636620
Epoch 145
Validation auc = 0.635211
Epoch 146
Validation auc = 0.633333
Epoch 147
Validation auc = 0.631455
Epoch 148
Validation auc = 0.630047
Epoch 149
Loss = 4.4499e-01, PNorm = 1.8120, GNorm = 1.8963, lr_0 = 7.8430e-04
Validation auc = 0.632864
Epoch 150
Validation auc = 0.632394
Epoch 151
Validation auc = 0.630516
Epoch 152
Validation auc = 0.626761
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.1691e-01, PNorm = 1.8305, GNorm = 10.3867, lr_0 = 7.7759e-04
Validation auc = 0.619249
Epoch 155
Validation auc = 0.623944
Epoch 156
Validation auc = 0.632394
Epoch 157
Validation auc = 0.631925
Epoch 158
Validation auc = 0.624883
Epoch 159
Loss = 5.2242e-01, PNorm = 1.8472, GNorm = 2.0432, lr_0 = 7.7095e-04
Validation auc = 0.624883
Epoch 160
Validation auc = 0.631455
Epoch 161
Validation auc = 0.631925
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.627230
Epoch 164
Loss = 4.6460e-01, PNorm = 1.8620, GNorm = 3.7189, lr_0 = 7.6436e-04
Validation auc = 0.622535
Epoch 165
Validation auc = 0.627230
Epoch 166
Validation auc = 0.631455
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.635211
Epoch 169
Loss = 5.0627e-01, PNorm = 1.8764, GNorm = 1.9645, lr_0 = 7.5782e-04
Validation auc = 0.632394
Epoch 170
Validation auc = 0.626291
Epoch 171
Validation auc = 0.623474
Epoch 172
Validation auc = 0.624883
Epoch 173
Validation auc = 0.623944
Epoch 174
Loss = 4.6819e-01, PNorm = 1.8919, GNorm = 4.9349, lr_0 = 7.5134e-04
Validation auc = 0.623005
Epoch 175
Validation auc = 0.621596
Epoch 176
Validation auc = 0.621596
Epoch 177
Validation auc = 0.621127
Epoch 178
Validation auc = 0.619718
Epoch 179
Loss = 5.9508e-01, PNorm = 1.9073, GNorm = 5.9804, lr_0 = 7.4492e-04
Validation auc = 0.620188
Epoch 180
Validation auc = 0.620657
Epoch 181
Validation auc = 0.619718
Epoch 182
Validation auc = 0.615493
Epoch 183
Validation auc = 0.611737
Epoch 184
Loss = 4.6142e-01, PNorm = 1.9222, GNorm = 2.9292, lr_0 = 7.3855e-04
Validation auc = 0.603756
Epoch 185
Validation auc = 0.612207
Epoch 186
Validation auc = 0.621596
Epoch 187
Validation auc = 0.623474
Epoch 188
Validation auc = 0.623005
Epoch 189
Loss = 4.5728e-01, PNorm = 1.9382, GNorm = 10.5237, lr_0 = 7.3224e-04
Validation auc = 0.612207
Epoch 190
Validation auc = 0.595305
Epoch 191
Validation auc = 0.610798
Epoch 192
Validation auc = 0.621127
Epoch 193
Validation auc = 0.628638
Epoch 194
Loss = 5.0626e-01, PNorm = 1.9568, GNorm = 2.4030, lr_0 = 7.2598e-04
Validation auc = 0.629108
Epoch 195
Validation auc = 0.623474
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.613146
Epoch 198
Validation auc = 0.622535
Epoch 199
Loss = 5.2629e-01, PNorm = 1.9746, GNorm = 4.1390, lr_0 = 7.1977e-04
Validation auc = 0.627230
Epoch 200
Validation auc = 0.629577
Epoch 201
Validation auc = 0.626761
Epoch 202
Validation auc = 0.625352
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 4.4494e-01, PNorm = 1.9880, GNorm = 5.8401, lr_0 = 7.1362e-04
Validation auc = 0.617371
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.625822
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.626291
Epoch 209
Loss = 4.4793e-01, PNorm = 2.0015, GNorm = 4.1221, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.611268
Epoch 211
Validation auc = 0.615023
Epoch 212
Validation auc = 0.619718
Epoch 213
Validation auc = 0.619249
Epoch 214
Loss = 4.5595e-01, PNorm = 2.0164, GNorm = 2.2597, lr_0 = 7.0147e-04
Validation auc = 0.616432
Epoch 215
Validation auc = 0.612207
Epoch 216
Validation auc = 0.611268
Epoch 217
Validation auc = 0.611268
Epoch 218
Validation auc = 0.613146
Epoch 219
Loss = 5.4764e-01, PNorm = 2.0305, GNorm = 2.4295, lr_0 = 6.9548e-04
Validation auc = 0.617840
Epoch 220
Validation auc = 0.616901
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.608920
Epoch 223
Validation auc = 0.607981
Epoch 224
Loss = 5.1581e-01, PNorm = 2.0457, GNorm = 4.1545, lr_0 = 6.8953e-04
Validation auc = 0.607042
Epoch 225
Validation auc = 0.607512
Epoch 226
Validation auc = 0.607512
Epoch 227
Validation auc = 0.604225
Epoch 228
Validation auc = 0.605634
Epoch 229
Loss = 4.6100e-01, PNorm = 2.0605, GNorm = 4.7992, lr_0 = 6.8364e-04
Validation auc = 0.604695
Epoch 230
Validation auc = 0.607042
Epoch 231
Validation auc = 0.608451
Epoch 232
Validation auc = 0.607042
Epoch 233
Validation auc = 0.604695
Epoch 234
Loss = 4.3256e-01, PNorm = 2.0748, GNorm = 2.9833, lr_0 = 6.7779e-04
Validation auc = 0.600469
Epoch 235
Validation auc = 0.601408
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.605164
Epoch 238
Validation auc = 0.603756
Epoch 239
Loss = 4.7455e-01, PNorm = 2.0878, GNorm = 12.2312, lr_0 = 6.7200e-04
Validation auc = 0.604225
Epoch 240
Validation auc = 0.602817
Epoch 241
Validation auc = 0.602347
Epoch 242
Validation auc = 0.595775
Epoch 243
Validation auc = 0.595775
Epoch 244
Loss = 4.5767e-01, PNorm = 2.1021, GNorm = 10.3734, lr_0 = 6.6625e-04
Validation auc = 0.601878
Epoch 245
Validation auc = 0.603756
Epoch 246
Validation auc = 0.607512
Epoch 247
Validation auc = 0.606573
Epoch 248
Validation auc = 0.606103
Epoch 249
Loss = 3.7712e-01, PNorm = 2.1153, GNorm = 2.0079, lr_0 = 6.6056e-04
Validation auc = 0.600939
Epoch 250
Validation auc = 0.601408
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.611268
Epoch 254
Loss = 4.0122e-01, PNorm = 2.1275, GNorm = 7.8925, lr_0 = 6.5491e-04
Validation auc = 0.612207
Epoch 255
Validation auc = 0.614085
Epoch 256
Validation auc = 0.619249
Epoch 257
Validation auc = 0.627230
Epoch 258
Validation auc = 0.629108
Epoch 259
Loss = 5.0651e-01, PNorm = 2.1409, GNorm = 11.1900, lr_0 = 6.4931e-04
Validation auc = 0.629108
Epoch 260
Validation auc = 0.625352
Epoch 261
Validation auc = 0.624883
Epoch 262
Validation auc = 0.627230
Epoch 263
Validation auc = 0.631455
Epoch 264
Loss = 4.4343e-01, PNorm = 2.1545, GNorm = 3.8836, lr_0 = 6.4376e-04
Validation auc = 0.631455
Epoch 265
Validation auc = 0.632864
Epoch 266
Validation auc = 0.628169
Epoch 267
Validation auc = 0.617371
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.9540e-01, PNorm = 2.1671, GNorm = 12.7025, lr_0 = 6.3826e-04
Validation auc = 0.616901
Epoch 270
Validation auc = 0.626761
Epoch 271
Validation auc = 0.629108
Epoch 272
Validation auc = 0.625822
Epoch 273
Validation auc = 0.623944
Epoch 274
Loss = 4.1755e-01, PNorm = 2.1797, GNorm = 4.7348, lr_0 = 6.3280e-04
Validation auc = 0.619249
Epoch 275
Validation auc = 0.620188
Epoch 276
Validation auc = 0.622066
Epoch 277
Validation auc = 0.620657
Epoch 278
Validation auc = 0.621596
Epoch 279
Loss = 4.8533e-01, PNorm = 2.1929, GNorm = 1.6743, lr_0 = 6.2739e-04
Validation auc = 0.614554
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.611268
Epoch 282
Validation auc = 0.613146
Epoch 283
Validation auc = 0.611737
Epoch 284
Loss = 4.9482e-01, PNorm = 2.2061, GNorm = 4.5575, lr_0 = 6.2203e-04
Validation auc = 0.609390
Epoch 285
Validation auc = 0.609390
Epoch 286
Validation auc = 0.610798
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.624883
Epoch 289
Loss = 4.7036e-01, PNorm = 2.2202, GNorm = 11.6922, lr_0 = 6.1671e-04
Validation auc = 0.618779
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.599531
Epoch 292
Validation auc = 0.607981
Epoch 293
Validation auc = 0.615023
Epoch 294
Loss = 4.2979e-01, PNorm = 2.2357, GNorm = 1.9840, lr_0 = 6.1144e-04
Validation auc = 0.615962
Epoch 295
Validation auc = 0.622066
Epoch 296
Validation auc = 0.623005
Epoch 297
Validation auc = 0.617840
Epoch 298
Validation auc = 0.607512
Epoch 299
Loss = 4.8357e-01, PNorm = 2.2506, GNorm = 11.6837, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.668545 on epoch 46
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763396
Ensemble test auc = 0.763396
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.526291
Epoch 2
Validation auc = 0.595775
Epoch 3
Validation auc = 0.616432
Epoch 4
Loss = 8.9002e-01, PNorm = 1.4291, GNorm = 4.0367, lr_0 = 6.5000e-04
Validation auc = 0.620657
Epoch 5
Validation auc = 0.617840
Epoch 6
Validation auc = 0.600469
Epoch 7
Validation auc = 0.579812
Epoch 8
Validation auc = 0.566667
Epoch 9
Loss = 7.1503e-01, PNorm = 1.4282, GNorm = 7.6215, lr_0 = 9.9743e-04
Validation auc = 0.560094
Epoch 10
Validation auc = 0.591080
Epoch 11
Validation auc = 0.607981
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.631455
Epoch 14
Loss = 7.9794e-01, PNorm = 1.4294, GNorm = 6.9497, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.630047
Epoch 17
Validation auc = 0.622535
Epoch 18
Validation auc = 0.621596
Epoch 19
Loss = 7.5931e-01, PNorm = 1.4310, GNorm = 6.2350, lr_0 = 9.8045e-04
Validation auc = 0.644601
Epoch 20
Validation auc = 0.651643
Epoch 21
Validation auc = 0.653991
Epoch 22
Validation auc = 0.654930
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 7.1392e-01, PNorm = 1.4344, GNorm = 3.4367, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.632864
Epoch 26
Validation auc = 0.655399
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.666197
Epoch 29
Loss = 6.2379e-01, PNorm = 1.4394, GNorm = 10.5504, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.661033
Epoch 31
Validation auc = 0.649765
Epoch 32
Validation auc = 0.647418
Epoch 33
Validation auc = 0.648826
Epoch 34
Loss = 6.6233e-01, PNorm = 1.4452, GNorm = 3.2789, lr_0 = 9.5552e-04
Validation auc = 0.650704
Epoch 35
Validation auc = 0.650704
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.646009
Epoch 38
Validation auc = 0.619718
Epoch 39
Loss = 7.0203e-01, PNorm = 1.4530, GNorm = 22.3715, lr_0 = 9.4735e-04
Validation auc = 0.631455
Epoch 40
Validation auc = 0.652582
Epoch 41
Validation auc = 0.652113
Epoch 42
Validation auc = 0.652582
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 6.5477e-01, PNorm = 1.4635, GNorm = 8.6677, lr_0 = 9.3925e-04
Validation auc = 0.647418
Epoch 45
Validation auc = 0.648357
Epoch 46
Validation auc = 0.642254
Epoch 47
Validation auc = 0.649765
Epoch 48
Validation auc = 0.650704
Epoch 49
Loss = 6.5148e-01, PNorm = 1.4737, GNorm = 2.2508, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.653521
Epoch 51
Validation auc = 0.649296
Epoch 52
Validation auc = 0.646948
Epoch 53
Validation auc = 0.653521
Epoch 54
Loss = 6.3232e-01, PNorm = 1.4837, GNorm = 3.7184, lr_0 = 9.2326e-04
Validation auc = 0.653991
Epoch 55
Validation auc = 0.651174
Epoch 56
Validation auc = 0.652582
Epoch 57
Validation auc = 0.649296
Epoch 58
Validation auc = 0.635211
Epoch 59
Loss = 6.9187e-01, PNorm = 1.4947, GNorm = 4.2505, lr_0 = 9.1537e-04
Validation auc = 0.638498
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.646009
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.641784
Epoch 64
Loss = 6.2390e-01, PNorm = 1.5069, GNorm = 3.5178, lr_0 = 9.0754e-04
Validation auc = 0.639906
Epoch 65
Validation auc = 0.638498
Epoch 66
Validation auc = 0.634742
Epoch 67
Validation auc = 0.636620
Epoch 68
Validation auc = 0.638967
Epoch 69
Loss = 6.4042e-01, PNorm = 1.5201, GNorm = 2.9448, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.640845
Epoch 71
Validation auc = 0.642723
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.642254
Epoch 74
Loss = 5.3469e-01, PNorm = 1.5349, GNorm = 3.7440, lr_0 = 8.9209e-04
Validation auc = 0.639906
Epoch 75
Validation auc = 0.638967
Epoch 76
Validation auc = 0.642254
Epoch 77
Validation auc = 0.642723
Epoch 78
Validation auc = 0.647887
Epoch 79
Loss = 5.4584e-01, PNorm = 1.5498, GNorm = 3.2190, lr_0 = 8.8447e-04
Validation auc = 0.650704
Epoch 80
Validation auc = 0.656338
Epoch 81
Validation auc = 0.657277
Epoch 82
Validation auc = 0.657277
Epoch 83
Validation auc = 0.658216
Epoch 84
Loss = 5.6912e-01, PNorm = 1.5657, GNorm = 6.0016, lr_0 = 8.7691e-04
Validation auc = 0.655399
Epoch 85
Validation auc = 0.652582
Epoch 86
Validation auc = 0.651643
Epoch 87
Validation auc = 0.648826
Epoch 88
Validation auc = 0.642723
Epoch 89
Loss = 6.0589e-01, PNorm = 1.5800, GNorm = 9.8105, lr_0 = 8.6941e-04
Validation auc = 0.638028
Epoch 90
Validation auc = 0.637089
Epoch 91
Validation auc = 0.635211
Epoch 92
Validation auc = 0.640376
Epoch 93
Validation auc = 0.634742
Epoch 94
Loss = 5.8899e-01, PNorm = 1.5949, GNorm = 4.0679, lr_0 = 8.6198e-04
Validation auc = 0.628638
Epoch 95
Validation auc = 0.628169
Epoch 96
Validation auc = 0.629577
Epoch 97
Validation auc = 0.634272
Epoch 98
Validation auc = 0.634272
Epoch 99
Loss = 6.4498e-01, PNorm = 1.6095, GNorm = 3.6033, lr_0 = 8.5461e-04
Validation auc = 0.636620
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.638028
Epoch 102
Validation auc = 0.640845
Epoch 103
Validation auc = 0.648826
Epoch 104
Loss = 5.0838e-01, PNorm = 1.6245, GNorm = 5.5436, lr_0 = 8.4730e-04
Validation auc = 0.649296
Epoch 105
Validation auc = 0.649296
Epoch 106
Validation auc = 0.646948
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.647887
Epoch 109
Loss = 6.0135e-01, PNorm = 1.6385, GNorm = 10.0876, lr_0 = 8.4006e-04
Validation auc = 0.653991
Epoch 110
Validation auc = 0.655869
Epoch 111
Validation auc = 0.653052
Epoch 112
Validation auc = 0.648357
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.5959e-01, PNorm = 1.6550, GNorm = 2.1901, lr_0 = 8.3288e-04
Validation auc = 0.641315
Epoch 115
Validation auc = 0.641784
Epoch 116
Validation auc = 0.649296
Epoch 117
Validation auc = 0.650235
Epoch 118
Validation auc = 0.649296
Epoch 119
Loss = 4.8686e-01, PNorm = 1.6699, GNorm = 7.3992, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.638498
Epoch 121
Validation auc = 0.638967
Epoch 122
Validation auc = 0.634742
Epoch 123
Validation auc = 0.629577
Epoch 124
Loss = 5.3711e-01, PNorm = 1.6842, GNorm = 4.6572, lr_0 = 8.1870e-04
Validation auc = 0.625352
Epoch 125
Validation auc = 0.622066
Epoch 126
Validation auc = 0.623474
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.624413
Epoch 129
Loss = 5.3962e-01, PNorm = 1.7003, GNorm = 6.6183, lr_0 = 8.1170e-04
Validation auc = 0.630047
Epoch 130
Validation auc = 0.627700
Epoch 131
Validation auc = 0.623474
Epoch 132
Validation auc = 0.622066
Epoch 133
Validation auc = 0.623005
Epoch 134
Loss = 4.9323e-01, PNorm = 1.7170, GNorm = 2.1253, lr_0 = 8.0476e-04
Validation auc = 0.618779
Epoch 135
Validation auc = 0.619718
Epoch 136
Validation auc = 0.616901
Epoch 137
Validation auc = 0.617371
Epoch 138
Validation auc = 0.623474
Epoch 139
Loss = 4.7290e-01, PNorm = 1.7348, GNorm = 6.8837, lr_0 = 7.9788e-04
Validation auc = 0.625352
Epoch 140
Validation auc = 0.621596
Epoch 141
Validation auc = 0.611268
Epoch 142
Validation auc = 0.610329
Epoch 143
Validation auc = 0.611268
Epoch 144
Loss = 5.6028e-01, PNorm = 1.7492, GNorm = 10.1114, lr_0 = 7.9106e-04
Validation auc = 0.624883
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.630047
Epoch 147
Validation auc = 0.624413
Epoch 148
Validation auc = 0.620188
Epoch 149
Loss = 4.8610e-01, PNorm = 1.7644, GNorm = 2.6663, lr_0 = 7.8430e-04
Validation auc = 0.615962
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.621127
Epoch 152
Validation auc = 0.627700
Epoch 153
Validation auc = 0.627230
Epoch 154
Loss = 5.3185e-01, PNorm = 1.7813, GNorm = 5.8497, lr_0 = 7.7759e-04
Validation auc = 0.621596
Epoch 155
Validation auc = 0.621127
Epoch 156
Validation auc = 0.623944
Epoch 157
Validation auc = 0.622066
Epoch 158
Validation auc = 0.621596
Epoch 159
Loss = 5.3777e-01, PNorm = 1.7987, GNorm = 2.7051, lr_0 = 7.7095e-04
Validation auc = 0.625352
Epoch 160
Validation auc = 0.630986
Epoch 161
Validation auc = 0.632394
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.622066
Epoch 164
Loss = 5.5631e-01, PNorm = 1.8151, GNorm = 2.2916, lr_0 = 7.6436e-04
Validation auc = 0.626291
Epoch 165
Validation auc = 0.630516
Epoch 166
Validation auc = 0.633803
Epoch 167
Validation auc = 0.631455
Epoch 168
Validation auc = 0.626291
Epoch 169
Loss = 5.4654e-01, PNorm = 1.8315, GNorm = 3.1377, lr_0 = 7.5782e-04
Validation auc = 0.621127
Epoch 170
Validation auc = 0.618310
Epoch 171
Validation auc = 0.612676
Epoch 172
Validation auc = 0.606573
Epoch 173
Validation auc = 0.608920
Epoch 174
Loss = 4.8314e-01, PNorm = 1.8448, GNorm = 8.5251, lr_0 = 7.5134e-04
Validation auc = 0.624413
Epoch 175
Validation auc = 0.629108
Epoch 176
Validation auc = 0.626761
Epoch 177
Validation auc = 0.618310
Epoch 178
Validation auc = 0.611737
Epoch 179
Loss = 5.5229e-01, PNorm = 1.8599, GNorm = 12.6957, lr_0 = 7.4492e-04
Validation auc = 0.612207
Epoch 180
Validation auc = 0.624413
Epoch 181
Validation auc = 0.626291
Epoch 182
Validation auc = 0.625352
Epoch 183
Validation auc = 0.624413
Epoch 184
Loss = 4.5125e-01, PNorm = 1.8768, GNorm = 6.7077, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.623005
Epoch 186
Validation auc = 0.622535
Epoch 187
Validation auc = 0.623005
Epoch 188
Validation auc = 0.623944
Epoch 189
Loss = 5.2748e-01, PNorm = 1.8913, GNorm = 2.0649, lr_0 = 7.3224e-04
Validation auc = 0.623944
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.623944
Epoch 192
Validation auc = 0.623944
Epoch 193
Validation auc = 0.623005
Epoch 194
Loss = 5.0230e-01, PNorm = 1.9070, GNorm = 4.0767, lr_0 = 7.2598e-04
Validation auc = 0.621596
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.621127
Epoch 197
Validation auc = 0.622066
Epoch 198
Validation auc = 0.622066
Epoch 199
Loss = 5.0119e-01, PNorm = 1.9223, GNorm = 4.3186, lr_0 = 7.1977e-04
Validation auc = 0.623005
Epoch 200
Validation auc = 0.620188
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.625822
Epoch 203
Validation auc = 0.630047
Epoch 204
Loss = 4.6681e-01, PNorm = 1.9378, GNorm = 5.7504, lr_0 = 7.1362e-04
Validation auc = 0.630047
Epoch 205
Validation auc = 0.625352
Epoch 206
Validation auc = 0.616432
Epoch 207
Validation auc = 0.614085
Epoch 208
Validation auc = 0.616432
Epoch 209
Loss = 4.8262e-01, PNorm = 1.9509, GNorm = 2.3205, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.621127
Epoch 211
Validation auc = 0.620657
Epoch 212
Validation auc = 0.620188
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 5.0314e-01, PNorm = 1.9636, GNorm = 3.7614, lr_0 = 7.0147e-04
Validation auc = 0.618779
Epoch 215
Validation auc = 0.624413
Epoch 216
Validation auc = 0.625822
Epoch 217
Validation auc = 0.627230
Epoch 218
Validation auc = 0.626291
Epoch 219
Loss = 4.7672e-01, PNorm = 1.9752, GNorm = 1.5886, lr_0 = 6.9548e-04
Validation auc = 0.625822
Epoch 220
Validation auc = 0.629108
Epoch 221
Validation auc = 0.632864
Epoch 222
Validation auc = 0.628638
Epoch 223
Validation auc = 0.623944
Epoch 224
Loss = 5.0140e-01, PNorm = 1.9884, GNorm = 3.9429, lr_0 = 6.8953e-04
Validation auc = 0.618310
Epoch 225
Validation auc = 0.612207
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 4.6945e-01, PNorm = 2.0016, GNorm = 1.7480, lr_0 = 6.8364e-04
Validation auc = 0.619249
Epoch 230
Validation auc = 0.627700
Epoch 231
Validation auc = 0.627230
Epoch 232
Validation auc = 0.614554
Epoch 233
Validation auc = 0.614085
Epoch 234
Loss = 4.5319e-01, PNorm = 2.0157, GNorm = 2.2302, lr_0 = 6.7779e-04
Validation auc = 0.615493
Epoch 235
Validation auc = 0.614085
Epoch 236
Validation auc = 0.613615
Epoch 237
Validation auc = 0.610329
Epoch 238
Validation auc = 0.614554
Epoch 239
Loss = 5.5543e-01, PNorm = 2.0304, GNorm = 4.0976, lr_0 = 6.7200e-04
Validation auc = 0.618310
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.616901
Epoch 243
Validation auc = 0.620188
Epoch 244
Loss = 4.6077e-01, PNorm = 2.0444, GNorm = 2.0932, lr_0 = 6.6625e-04
Validation auc = 0.615962
Epoch 245
Validation auc = 0.614085
Epoch 246
Validation auc = 0.614554
Epoch 247
Validation auc = 0.614554
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 3.7316e-01, PNorm = 2.0575, GNorm = 2.2499, lr_0 = 6.6056e-04
Validation auc = 0.615962
Epoch 250
Validation auc = 0.611737
Epoch 251
Validation auc = 0.611268
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.606103
Epoch 254
Loss = 4.5584e-01, PNorm = 2.0734, GNorm = 1.9323, lr_0 = 6.5491e-04
Validation auc = 0.603756
Epoch 255
Validation auc = 0.604225
Epoch 256
Validation auc = 0.611737
Epoch 257
Validation auc = 0.616432
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.7913e-01, PNorm = 2.0878, GNorm = 4.3173, lr_0 = 6.4931e-04
Validation auc = 0.603286
Epoch 260
Validation auc = 0.583568
Epoch 261
Validation auc = 0.584507
Epoch 262
Validation auc = 0.603286
Epoch 263
Validation auc = 0.612207
Epoch 264
Loss = 5.4076e-01, PNorm = 2.1027, GNorm = 3.4054, lr_0 = 6.4376e-04
Validation auc = 0.619249
Epoch 265
Validation auc = 0.621596
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.601878
Epoch 268
Validation auc = 0.589202
Epoch 269
Loss = 4.9927e-01, PNorm = 2.1162, GNorm = 18.1983, lr_0 = 6.3826e-04
Validation auc = 0.598592
Epoch 270
Validation auc = 0.615023
Epoch 271
Validation auc = 0.621596
Epoch 272
Validation auc = 0.620188
Epoch 273
Validation auc = 0.612676
Epoch 274
Loss = 4.8956e-01, PNorm = 2.1308, GNorm = 5.0171, lr_0 = 6.3280e-04
Validation auc = 0.600469
Epoch 275
Validation auc = 0.596244
Epoch 276
Validation auc = 0.600469
Epoch 277
Validation auc = 0.617840
Epoch 278
Validation auc = 0.623474
Epoch 279
Loss = 4.5735e-01, PNorm = 2.1453, GNorm = 1.9631, lr_0 = 6.2739e-04
Validation auc = 0.623944
Epoch 280
Validation auc = 0.625352
Epoch 281
Validation auc = 0.618779
Epoch 282
Validation auc = 0.615023
Epoch 283
Validation auc = 0.616432
Epoch 284
Loss = 4.2443e-01, PNorm = 2.1609, GNorm = 1.6603, lr_0 = 6.2203e-04
Validation auc = 0.621596
Epoch 285
Validation auc = 0.626761
Epoch 286
Validation auc = 0.631455
Epoch 287
Validation auc = 0.631925
Epoch 288
Validation auc = 0.630516
Epoch 289
Loss = 4.4061e-01, PNorm = 2.1744, GNorm = 2.3760, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.611268
Epoch 291
Validation auc = 0.610798
Epoch 292
Validation auc = 0.613146
Epoch 293
Validation auc = 0.613146
Epoch 294
Loss = 4.1185e-01, PNorm = 2.1870, GNorm = 3.5609, lr_0 = 6.1144e-04
Validation auc = 0.608451
Epoch 295
Validation auc = 0.613615
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620188
Epoch 298
Validation auc = 0.624883
Epoch 299
Loss = 4.0083e-01, PNorm = 2.2016, GNorm = 5.2025, lr_0 = 6.0621e-04
Validation auc = 0.620188
Model 0 best validation auc = 0.667136 on epoch 29
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738712
Ensemble test auc = 0.738712
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448826
Epoch 1
Validation auc = 0.529577
Epoch 2
Validation auc = 0.601408
Epoch 3
Validation auc = 0.622066
Epoch 4
Loss = 8.7747e-01, PNorm = 1.4290, GNorm = 11.6400, lr_0 = 6.5000e-04
Validation auc = 0.625352
Epoch 5
Validation auc = 0.623944
Epoch 6
Validation auc = 0.601408
Epoch 7
Validation auc = 0.571831
Epoch 8
Validation auc = 0.535211
Epoch 9
Loss = 7.5734e-01, PNorm = 1.4279, GNorm = 21.6296, lr_0 = 9.9743e-04
Validation auc = 0.562911
Epoch 10
Validation auc = 0.630047
Epoch 11
Validation auc = 0.638498
Epoch 12
Validation auc = 0.641784
Epoch 13
Validation auc = 0.642254
Epoch 14
Loss = 7.4017e-01, PNorm = 1.4296, GNorm = 6.4194, lr_0 = 9.8890e-04
Validation auc = 0.626291
Epoch 15
Validation auc = 0.582629
Epoch 16
Validation auc = 0.593427
Epoch 17
Validation auc = 0.633803
Epoch 18
Validation auc = 0.649296
Epoch 19
Loss = 6.4545e-01, PNorm = 1.4342, GNorm = 4.6084, lr_0 = 9.8045e-04
Validation auc = 0.657277
Epoch 20
Validation auc = 0.664789
Epoch 21
Validation auc = 0.669014
Epoch 22
Validation auc = 0.665728
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.8967e-01, PNorm = 1.4400, GNorm = 8.3603, lr_0 = 9.7207e-04
Validation auc = 0.663380
Epoch 25
Validation auc = 0.666667
Epoch 26
Validation auc = 0.670423
Epoch 27
Validation auc = 0.670423
Epoch 28
Validation auc = 0.668545
Epoch 29
Loss = 6.6099e-01, PNorm = 1.4469, GNorm = 3.8109, lr_0 = 9.6376e-04
Validation auc = 0.660563
Epoch 30
Validation auc = 0.656808
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.652113
Epoch 33
Validation auc = 0.649765
Epoch 34
Loss = 6.7488e-01, PNorm = 1.4560, GNorm = 9.4243, lr_0 = 9.5552e-04
Validation auc = 0.650235
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.641315
Epoch 37
Validation auc = 0.641315
Epoch 38
Validation auc = 0.645540
Epoch 39
Loss = 6.3886e-01, PNorm = 1.4666, GNorm = 7.9414, lr_0 = 9.4735e-04
Validation auc = 0.646479
Epoch 40
Validation auc = 0.644601
Epoch 41
Validation auc = 0.645070
Epoch 42
Validation auc = 0.646479
Epoch 43
Validation auc = 0.638498
Epoch 44
Loss = 6.5562e-01, PNorm = 1.4799, GNorm = 13.9690, lr_0 = 9.3925e-04
Validation auc = 0.636150
Epoch 45
Validation auc = 0.653052
Epoch 46
Validation auc = 0.659155
Epoch 47
Validation auc = 0.657746
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 7.2345e-01, PNorm = 1.4949, GNorm = 3.6937, lr_0 = 9.3122e-04
Validation auc = 0.652582
Epoch 50
Validation auc = 0.641784
Epoch 51
Validation auc = 0.645540
Epoch 52
Validation auc = 0.653521
Epoch 53
Validation auc = 0.659155
Epoch 54
Loss = 5.6287e-01, PNorm = 1.5111, GNorm = 4.3445, lr_0 = 9.2326e-04
Validation auc = 0.659155
Epoch 55
Validation auc = 0.657746
Epoch 56
Validation auc = 0.659624
Epoch 57
Validation auc = 0.655869
Epoch 58
Validation auc = 0.659155
Epoch 59
Loss = 6.4545e-01, PNorm = 1.5265, GNorm = 12.4395, lr_0 = 9.1537e-04
Validation auc = 0.662911
Epoch 60
Validation auc = 0.661502
Epoch 61
Validation auc = 0.656338
Epoch 62
Validation auc = 0.654460
Epoch 63
Validation auc = 0.657746
Epoch 64
Loss = 5.4086e-01, PNorm = 1.5412, GNorm = 3.2408, lr_0 = 9.0754e-04
Validation auc = 0.659155
Epoch 65
Validation auc = 0.659624
Epoch 66
Validation auc = 0.657277
Epoch 67
Validation auc = 0.658685
Epoch 68
Validation auc = 0.655869
Epoch 69
Loss = 6.9216e-01, PNorm = 1.5551, GNorm = 8.7539, lr_0 = 8.9978e-04
Validation auc = 0.654460
Epoch 70
Validation auc = 0.652113
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.639437
Epoch 74
Loss = 5.2329e-01, PNorm = 1.5695, GNorm = 5.2800, lr_0 = 8.9209e-04
Validation auc = 0.634742
Epoch 75
Validation auc = 0.625352
Epoch 76
Validation auc = 0.625352
Epoch 77
Validation auc = 0.629108
Epoch 78
Validation auc = 0.638028
Epoch 79
Loss = 5.6018e-01, PNorm = 1.5831, GNorm = 5.7023, lr_0 = 8.8447e-04
Validation auc = 0.637089
Epoch 80
Validation auc = 0.631925
Epoch 81
Validation auc = 0.629108
Epoch 82
Validation auc = 0.628638
Epoch 83
Validation auc = 0.630986
Epoch 84
Loss = 5.5772e-01, PNorm = 1.5975, GNorm = 2.2552, lr_0 = 8.7691e-04
Validation auc = 0.636150
Epoch 85
Validation auc = 0.637559
Epoch 86
Validation auc = 0.638028
Epoch 87
Validation auc = 0.642254
Epoch 88
Validation auc = 0.640376
Epoch 89
Loss = 5.7159e-01, PNorm = 1.6126, GNorm = 4.0034, lr_0 = 8.6941e-04
Validation auc = 0.643192
Epoch 90
Validation auc = 0.644601
Epoch 91
Validation auc = 0.643192
Epoch 92
Validation auc = 0.646479
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.8491e-01, PNorm = 1.6292, GNorm = 7.3193, lr_0 = 8.6198e-04
Validation auc = 0.637089
Epoch 95
Validation auc = 0.645070
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.647418
Epoch 98
Validation auc = 0.649296
Epoch 99
Loss = 6.8677e-01, PNorm = 1.6481, GNorm = 5.1562, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648357
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.650704
Epoch 103
Validation auc = 0.650235
Epoch 104
Loss = 5.3923e-01, PNorm = 1.6638, GNorm = 2.8457, lr_0 = 8.4730e-04
Validation auc = 0.649765
Epoch 105
Validation auc = 0.648826
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.637089
Epoch 109
Loss = 5.4007e-01, PNorm = 1.6794, GNorm = 8.5800, lr_0 = 8.4006e-04
Validation auc = 0.639437
Epoch 110
Validation auc = 0.635681
Epoch 111
Validation auc = 0.630986
Epoch 112
Validation auc = 0.626291
Epoch 113
Validation auc = 0.625352
Epoch 114
Loss = 6.5116e-01, PNorm = 1.6975, GNorm = 6.2920, lr_0 = 8.3288e-04
Validation auc = 0.622535
Epoch 115
Validation auc = 0.620657
Epoch 116
Validation auc = 0.618779
Epoch 117
Validation auc = 0.624413
Epoch 118
Validation auc = 0.628169
Epoch 119
Loss = 5.1446e-01, PNorm = 1.7162, GNorm = 3.7998, lr_0 = 8.2576e-04
Validation auc = 0.624883
Epoch 120
Validation auc = 0.619249
Epoch 121
Validation auc = 0.615023
Epoch 122
Validation auc = 0.611268
Epoch 123
Validation auc = 0.623005
Epoch 124
Loss = 5.2709e-01, PNorm = 1.7349, GNorm = 3.1369, lr_0 = 8.1870e-04
Validation auc = 0.629108
Epoch 125
Validation auc = 0.629108
Epoch 126
Validation auc = 0.618779
Epoch 127
Validation auc = 0.613615
Epoch 128
Validation auc = 0.616432
Epoch 129
Loss = 5.0650e-01, PNorm = 1.7539, GNorm = 3.6746, lr_0 = 8.1170e-04
Validation auc = 0.624413
Epoch 130
Validation auc = 0.621127
Epoch 131
Validation auc = 0.612676
Epoch 132
Validation auc = 0.606573
Epoch 133
Validation auc = 0.603756
Epoch 134
Loss = 4.4230e-01, PNorm = 1.7730, GNorm = 2.3606, lr_0 = 8.0476e-04
Validation auc = 0.606103
Epoch 135
Validation auc = 0.615023
Epoch 136
Validation auc = 0.617840
Epoch 137
Validation auc = 0.629108
Epoch 138
Validation auc = 0.629108
Epoch 139
Loss = 4.2597e-01, PNorm = 1.7913, GNorm = 6.6244, lr_0 = 7.9788e-04
Validation auc = 0.623005
Epoch 140
Validation auc = 0.611268
Epoch 141
Validation auc = 0.608920
Epoch 142
Validation auc = 0.616432
Epoch 143
Validation auc = 0.622535
Epoch 144
Loss = 5.1468e-01, PNorm = 1.8116, GNorm = 4.2343, lr_0 = 7.9106e-04
Validation auc = 0.618779
Epoch 145
Validation auc = 0.616901
Epoch 146
Validation auc = 0.616901
Epoch 147
Validation auc = 0.622066
Epoch 148
Validation auc = 0.623944
Epoch 149
Loss = 4.3519e-01, PNorm = 1.8305, GNorm = 1.6552, lr_0 = 7.8430e-04
Validation auc = 0.621127
Epoch 150
Validation auc = 0.616432
Epoch 151
Validation auc = 0.609390
Epoch 152
Validation auc = 0.614554
Epoch 153
Validation auc = 0.624883
Epoch 154
Loss = 5.4260e-01, PNorm = 1.8494, GNorm = 9.4148, lr_0 = 7.7759e-04
Validation auc = 0.622066
Epoch 155
Validation auc = 0.607981
Epoch 156
Validation auc = 0.605164
Epoch 157
Validation auc = 0.608451
Epoch 158
Validation auc = 0.618310
Epoch 159
Loss = 5.0708e-01, PNorm = 1.8658, GNorm = 9.6305, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.622066
Epoch 161
Validation auc = 0.619718
Epoch 162
Validation auc = 0.607042
Epoch 163
Validation auc = 0.607981
Epoch 164
Loss = 5.2964e-01, PNorm = 1.8824, GNorm = 10.0716, lr_0 = 7.6436e-04
Validation auc = 0.609859
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622535
Epoch 167
Validation auc = 0.624413
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 4.4706e-01, PNorm = 1.8999, GNorm = 3.3576, lr_0 = 7.5782e-04
Validation auc = 0.613146
Epoch 170
Validation auc = 0.605164
Epoch 171
Validation auc = 0.601408
Epoch 172
Validation auc = 0.601408
Epoch 173
Validation auc = 0.607042
Epoch 174
Loss = 4.6437e-01, PNorm = 1.9183, GNorm = 5.4743, lr_0 = 7.5134e-04
Validation auc = 0.612676
Epoch 175
Validation auc = 0.610329
Epoch 176
Validation auc = 0.605164
Epoch 177
Validation auc = 0.602817
Epoch 178
Validation auc = 0.604695
Epoch 179
Loss = 5.7599e-01, PNorm = 1.9354, GNorm = 4.2680, lr_0 = 7.4492e-04
Validation auc = 0.604225
Epoch 180
Validation auc = 0.612207
Epoch 181
Validation auc = 0.615023
Epoch 182
Validation auc = 0.616432
Epoch 183
Validation auc = 0.618310
Epoch 184
Loss = 4.3760e-01, PNorm = 1.9507, GNorm = 7.3285, lr_0 = 7.3855e-04
Validation auc = 0.617840
Epoch 185
Validation auc = 0.619718
Epoch 186
Validation auc = 0.619718
Epoch 187
Validation auc = 0.619249
Epoch 188
Validation auc = 0.615023
Epoch 189
Loss = 5.7545e-01, PNorm = 1.9646, GNorm = 5.5943, lr_0 = 7.3224e-04
Validation auc = 0.622535
Epoch 190
Validation auc = 0.628638
Epoch 191
Validation auc = 0.633333
Epoch 192
Validation auc = 0.630986
Epoch 193
Validation auc = 0.622066
Epoch 194
Loss = 4.9667e-01, PNorm = 1.9789, GNorm = 11.7837, lr_0 = 7.2598e-04
Validation auc = 0.614554
Epoch 195
Validation auc = 0.609390
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.622535
Epoch 198
Validation auc = 0.624413
Epoch 199
Loss = 5.4778e-01, PNorm = 1.9945, GNorm = 5.9563, lr_0 = 7.1977e-04
Validation auc = 0.620188
Epoch 200
Validation auc = 0.612676
Epoch 201
Validation auc = 0.607512
Epoch 202
Validation auc = 0.606103
Epoch 203
Validation auc = 0.609390
Epoch 204
Loss = 4.4265e-01, PNorm = 2.0100, GNorm = 3.2897, lr_0 = 7.1362e-04
Validation auc = 0.618310
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.618310
Epoch 207
Validation auc = 0.607512
Epoch 208
Validation auc = 0.592019
Epoch 209
Loss = 5.0472e-01, PNorm = 2.0267, GNorm = 3.6067, lr_0 = 7.0752e-04
Validation auc = 0.599531
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.614554
Epoch 212
Validation auc = 0.616432
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0920e-01, PNorm = 2.0410, GNorm = 7.2328, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.600469
Epoch 216
Validation auc = 0.602347
Epoch 217
Validation auc = 0.614085
Epoch 218
Validation auc = 0.623005
Epoch 219
Loss = 5.1532e-01, PNorm = 2.0537, GNorm = 4.2836, lr_0 = 6.9548e-04
Validation auc = 0.630516
Epoch 220
Validation auc = 0.630047
Epoch 221
Validation auc = 0.624883
Epoch 222
Validation auc = 0.615493
Epoch 223
Validation auc = 0.615962
Epoch 224
Loss = 4.7181e-01, PNorm = 2.0676, GNorm = 3.9062, lr_0 = 6.8953e-04
Validation auc = 0.620657
Epoch 225
Validation auc = 0.626291
Epoch 226
Validation auc = 0.623944
Epoch 227
Validation auc = 0.617840
Epoch 228
Validation auc = 0.609859
Epoch 229
Loss = 4.5178e-01, PNorm = 2.0819, GNorm = 11.4126, lr_0 = 6.8364e-04
Validation auc = 0.594836
Epoch 230
Validation auc = 0.612207
Epoch 231
Validation auc = 0.620188
Epoch 232
Validation auc = 0.628169
Epoch 233
Validation auc = 0.630986
Epoch 234
Loss = 4.4684e-01, PNorm = 2.0960, GNorm = 5.5317, lr_0 = 6.7779e-04
Validation auc = 0.623474
Epoch 235
Validation auc = 0.612676
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.596244
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 4.3306e-01, PNorm = 2.1094, GNorm = 2.1902, lr_0 = 6.7200e-04
Validation auc = 0.617840
Epoch 240
Validation auc = 0.619718
Epoch 241
Validation auc = 0.616432
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.607042
Epoch 244
Loss = 4.5992e-01, PNorm = 2.1232, GNorm = 10.5495, lr_0 = 6.6625e-04
Validation auc = 0.603756
Epoch 245
Validation auc = 0.604225
Epoch 246
Validation auc = 0.605634
Epoch 247
Validation auc = 0.607981
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 4.4883e-01, PNorm = 2.1372, GNorm = 3.6986, lr_0 = 6.6056e-04
Validation auc = 0.601878
Epoch 250
Validation auc = 0.602817
Epoch 251
Validation auc = 0.607042
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.608451
Epoch 254
Loss = 3.7876e-01, PNorm = 2.1496, GNorm = 3.9989, lr_0 = 6.5491e-04
Validation auc = 0.595775
Epoch 255
Validation auc = 0.591080
Epoch 256
Validation auc = 0.599531
Epoch 257
Validation auc = 0.604225
Epoch 258
Validation auc = 0.607981
Epoch 259
Loss = 4.3806e-01, PNorm = 2.1641, GNorm = 1.9899, lr_0 = 6.4931e-04
Validation auc = 0.611737
Epoch 260
Validation auc = 0.608920
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.602817
Epoch 263
Validation auc = 0.606573
Epoch 264
Loss = 4.5648e-01, PNorm = 2.1774, GNorm = 2.6885, lr_0 = 6.4376e-04
Validation auc = 0.612676
Epoch 265
Validation auc = 0.610329
Epoch 266
Validation auc = 0.607512
Epoch 267
Validation auc = 0.606573
Epoch 268
Validation auc = 0.605634
Epoch 269
Loss = 4.1254e-01, PNorm = 2.1914, GNorm = 1.5003, lr_0 = 6.3826e-04
Validation auc = 0.609859
Epoch 270
Validation auc = 0.609859
Epoch 271
Validation auc = 0.612207
Epoch 272
Validation auc = 0.615493
Epoch 273
Validation auc = 0.615023
Epoch 274
Loss = 3.6474e-01, PNorm = 2.2062, GNorm = 2.9267, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.613615
Epoch 276
Validation auc = 0.619718
Epoch 277
Validation auc = 0.620188
Epoch 278
Validation auc = 0.620188
Epoch 279
Loss = 4.6479e-01, PNorm = 2.2217, GNorm = 3.2680, lr_0 = 6.2739e-04
Validation auc = 0.619249
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.612676
Epoch 283
Validation auc = 0.619718
Epoch 284
Loss = 4.3319e-01, PNorm = 2.2364, GNorm = 11.6455, lr_0 = 6.2203e-04
Validation auc = 0.623944
Epoch 285
Validation auc = 0.623005
Epoch 286
Validation auc = 0.621596
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.616432
Epoch 289
Loss = 4.2920e-01, PNorm = 2.2504, GNorm = 2.1937, lr_0 = 6.1671e-04
Validation auc = 0.617840
Epoch 290
Validation auc = 0.615962
Epoch 291
Validation auc = 0.616432
Epoch 292
Validation auc = 0.616901
Epoch 293
Validation auc = 0.614085
Epoch 294
Loss = 4.3296e-01, PNorm = 2.2634, GNorm = 5.7647, lr_0 = 6.1144e-04
Validation auc = 0.616432
Epoch 295
Validation auc = 0.616432
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.616432
Epoch 298
Validation auc = 0.615023
Epoch 299
Loss = 4.9385e-01, PNorm = 2.2774, GNorm = 3.1794, lr_0 = 6.0621e-04
Validation auc = 0.611268
Model 0 best validation auc = 0.670423 on epoch 26
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.737508
Ensemble test auc = 0.737508
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.445070
Epoch 1
Validation auc = 0.516432
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.619718
Epoch 4
Loss = 8.6175e-01, PNorm = 1.4295, GNorm = 9.8903, lr_0 = 6.5000e-04
Validation auc = 0.621596
Epoch 5
Validation auc = 0.615962
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.593427
Epoch 8
Validation auc = 0.609390
Epoch 9
Loss = 7.2887e-01, PNorm = 1.4293, GNorm = 5.1671, lr_0 = 9.9743e-04
Validation auc = 0.625352
Epoch 10
Validation auc = 0.627700
Epoch 11
Validation auc = 0.622066
Epoch 12
Validation auc = 0.619249
Epoch 13
Validation auc = 0.625352
Epoch 14
Loss = 6.2964e-01, PNorm = 1.4296, GNorm = 3.2417, lr_0 = 9.8890e-04
Validation auc = 0.635681
Epoch 15
Validation auc = 0.642254
Epoch 16
Validation auc = 0.644131
Epoch 17
Validation auc = 0.635681
Epoch 18
Validation auc = 0.608451
Epoch 19
Loss = 7.0285e-01, PNorm = 1.4324, GNorm = 15.1518, lr_0 = 9.8045e-04
Validation auc = 0.636150
Epoch 20
Validation auc = 0.658216
Epoch 21
Validation auc = 0.660094
Epoch 22
Validation auc = 0.661972
Epoch 23
Validation auc = 0.647418
Epoch 24
Loss = 6.9004e-01, PNorm = 1.4383, GNorm = 7.9876, lr_0 = 9.7207e-04
Validation auc = 0.608451
Epoch 25
Validation auc = 0.612207
Epoch 26
Validation auc = 0.649765
Epoch 27
Validation auc = 0.660563
Epoch 28
Validation auc = 0.658685
Epoch 29
Loss = 7.4691e-01, PNorm = 1.4464, GNorm = 14.1696, lr_0 = 9.6376e-04
Validation auc = 0.657277
Epoch 30
Validation auc = 0.648357
Epoch 31
Validation auc = 0.646009
Epoch 32
Validation auc = 0.646479
Epoch 33
Validation auc = 0.648357
Epoch 34
Loss = 5.7090e-01, PNorm = 1.4553, GNorm = 9.9850, lr_0 = 9.5552e-04
Validation auc = 0.652113
Epoch 35
Validation auc = 0.651174
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.649296
Epoch 38
Validation auc = 0.646948
Epoch 39
Loss = 7.4363e-01, PNorm = 1.4665, GNorm = 7.4394, lr_0 = 9.4735e-04
Validation auc = 0.645540
Epoch 40
Validation auc = 0.646948
Epoch 41
Validation auc = 0.647887
Epoch 42
Validation auc = 0.645540
Epoch 43
Validation auc = 0.647418
Epoch 44
Loss = 6.1128e-01, PNorm = 1.4789, GNorm = 1.9874, lr_0 = 9.3925e-04
Validation auc = 0.644601
Epoch 45
Validation auc = 0.654930
Epoch 46
Validation auc = 0.657277
Epoch 47
Validation auc = 0.659624
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 6.9178e-01, PNorm = 1.4937, GNorm = 7.2918, lr_0 = 9.3122e-04
Validation auc = 0.654930
Epoch 50
Validation auc = 0.657277
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.660563
Epoch 53
Validation auc = 0.662441
Epoch 54
Loss = 5.7939e-01, PNorm = 1.5111, GNorm = 3.8258, lr_0 = 9.2326e-04
Validation auc = 0.660094
Epoch 55
Validation auc = 0.660563
Epoch 56
Validation auc = 0.660563
Epoch 57
Validation auc = 0.656808
Epoch 58
Validation auc = 0.656338
Epoch 59
Loss = 5.5960e-01, PNorm = 1.5282, GNorm = 2.7920, lr_0 = 9.1537e-04
Validation auc = 0.655869
Epoch 60
Validation auc = 0.652582
Epoch 61
Validation auc = 0.648826
Epoch 62
Validation auc = 0.649765
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.7131e-01, PNorm = 1.5445, GNorm = 2.2971, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.640845
Epoch 66
Validation auc = 0.623474
Epoch 67
Validation auc = 0.623944
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 5.7218e-01, PNorm = 1.5610, GNorm = 15.7256, lr_0 = 8.9978e-04
Validation auc = 0.638498
Epoch 70
Validation auc = 0.635211
Epoch 71
Validation auc = 0.633803
Epoch 72
Validation auc = 0.626761
Epoch 73
Validation auc = 0.625822
Epoch 74
Loss = 5.6865e-01, PNorm = 1.5783, GNorm = 3.9537, lr_0 = 8.9209e-04
Validation auc = 0.632394
Epoch 75
Validation auc = 0.635681
Epoch 76
Validation auc = 0.638967
Epoch 77
Validation auc = 0.635211
Epoch 78
Validation auc = 0.632394
Epoch 79
Loss = 5.9813e-01, PNorm = 1.5936, GNorm = 5.3912, lr_0 = 8.8447e-04
Validation auc = 0.636150
Epoch 80
Validation auc = 0.636150
Epoch 81
Validation auc = 0.635681
Epoch 82
Validation auc = 0.636620
Epoch 83
Validation auc = 0.629577
Epoch 84
Loss = 5.4697e-01, PNorm = 1.6097, GNorm = 2.3019, lr_0 = 8.7691e-04
Validation auc = 0.629577
Epoch 85
Validation auc = 0.636150
Epoch 86
Validation auc = 0.635681
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.1169e-01, PNorm = 1.6288, GNorm = 5.7475, lr_0 = 8.6941e-04
Validation auc = 0.633803
Epoch 90
Validation auc = 0.636150
Epoch 91
Validation auc = 0.641784
Epoch 92
Validation auc = 0.645540
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.3058e-01, PNorm = 1.6460, GNorm = 5.0314, lr_0 = 8.6198e-04
Validation auc = 0.635211
Epoch 95
Validation auc = 0.630047
Epoch 96
Validation auc = 0.637559
Epoch 97
Validation auc = 0.646479
Epoch 98
Validation auc = 0.650235
Epoch 99
Loss = 5.9156e-01, PNorm = 1.6672, GNorm = 3.7639, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648826
Epoch 101
Validation auc = 0.642254
Epoch 102
Validation auc = 0.641784
Epoch 103
Validation auc = 0.641315
Epoch 104
Loss = 5.6042e-01, PNorm = 1.6870, GNorm = 3.3836, lr_0 = 8.4730e-04
Validation auc = 0.644131
Epoch 105
Validation auc = 0.643662
Epoch 106
Validation auc = 0.635681
Epoch 107
Validation auc = 0.630047
Epoch 108
Validation auc = 0.630986
Epoch 109
Loss = 5.1369e-01, PNorm = 1.7068, GNorm = 5.0888, lr_0 = 8.4006e-04
Validation auc = 0.632394
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.638498
Epoch 112
Validation auc = 0.641315
Epoch 113
Validation auc = 0.647887
Epoch 114
Loss = 5.9683e-01, PNorm = 1.7247, GNorm = 6.4243, lr_0 = 8.3288e-04
Validation auc = 0.648826
Epoch 115
Validation auc = 0.646009
Epoch 116
Validation auc = 0.649765
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.654930
Epoch 119
Loss = 5.2193e-01, PNorm = 1.7433, GNorm = 5.7873, lr_0 = 8.2576e-04
Validation auc = 0.649765
Epoch 120
Validation auc = 0.648826
Epoch 121
Validation auc = 0.646009
Epoch 122
Validation auc = 0.646948
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 4.7757e-01, PNorm = 1.7618, GNorm = 3.1774, lr_0 = 8.1870e-04
Validation auc = 0.654460
Epoch 125
Validation auc = 0.651174
Epoch 126
Validation auc = 0.648826
Epoch 127
Validation auc = 0.644601
Epoch 128
Validation auc = 0.644601
Epoch 129
Loss = 5.0572e-01, PNorm = 1.7815, GNorm = 2.1676, lr_0 = 8.1170e-04
Validation auc = 0.648357
Epoch 130
Validation auc = 0.647418
Epoch 131
Validation auc = 0.646948
Epoch 132
Validation auc = 0.642254
Epoch 133
Validation auc = 0.642254
Epoch 134
Loss = 4.9536e-01, PNorm = 1.7994, GNorm = 7.9884, lr_0 = 8.0476e-04
Validation auc = 0.645070
Epoch 135
Validation auc = 0.646948
Epoch 136
Validation auc = 0.647887
Epoch 137
Validation auc = 0.642254
Epoch 138
Validation auc = 0.643192
Epoch 139
Loss = 4.3653e-01, PNorm = 1.8156, GNorm = 3.6865, lr_0 = 7.9788e-04
Validation auc = 0.642723
Epoch 140
Validation auc = 0.642723
Epoch 141
Validation auc = 0.640845
Epoch 142
Validation auc = 0.645070
Epoch 143
Validation auc = 0.641315
Epoch 144
Loss = 5.0451e-01, PNorm = 1.8323, GNorm = 10.1169, lr_0 = 7.9106e-04
Validation auc = 0.641315
Epoch 145
Validation auc = 0.639906
Epoch 146
Validation auc = 0.638967
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.633333
Epoch 149
Loss = 4.9467e-01, PNorm = 1.8468, GNorm = 3.2730, lr_0 = 7.8430e-04
Validation auc = 0.633333
Epoch 150
Validation auc = 0.635211
Epoch 151
Validation auc = 0.634742
Epoch 152
Validation auc = 0.631925
Epoch 153
Validation auc = 0.631925
Epoch 154
Loss = 4.9852e-01, PNorm = 1.8632, GNorm = 3.9552, lr_0 = 7.7759e-04
Validation auc = 0.628638
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.621596
Epoch 157
Validation auc = 0.624413
Epoch 158
Validation auc = 0.629108
Epoch 159
Loss = 5.4676e-01, PNorm = 1.8805, GNorm = 2.3784, lr_0 = 7.7095e-04
Validation auc = 0.631455
Epoch 160
Validation auc = 0.629108
Epoch 161
Validation auc = 0.625822
Epoch 162
Validation auc = 0.623005
Epoch 163
Validation auc = 0.632394
Epoch 164
Loss = 4.6790e-01, PNorm = 1.8961, GNorm = 5.2984, lr_0 = 7.6436e-04
Validation auc = 0.633333
Epoch 165
Validation auc = 0.634742
Epoch 166
Validation auc = 0.635681
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.627230
Epoch 169
Loss = 4.9866e-01, PNorm = 1.9133, GNorm = 9.7473, lr_0 = 7.5782e-04
Validation auc = 0.623474
Epoch 170
Validation auc = 0.633333
Epoch 171
Validation auc = 0.638498
Epoch 172
Validation auc = 0.638498
Epoch 173
Validation auc = 0.639437
Epoch 174
Loss = 5.3776e-01, PNorm = 1.9296, GNorm = 12.7343, lr_0 = 7.5134e-04
Validation auc = 0.632394
Epoch 175
Validation auc = 0.637089
Epoch 176
Validation auc = 0.642723
Epoch 177
Validation auc = 0.645070
Epoch 178
Validation auc = 0.644601
Epoch 179
Loss = 5.0140e-01, PNorm = 1.9431, GNorm = 5.5699, lr_0 = 7.4492e-04
Validation auc = 0.641315
Epoch 180
Validation auc = 0.638498
Epoch 181
Validation auc = 0.627700
Epoch 182
Validation auc = 0.623474
Epoch 183
Validation auc = 0.623474
Epoch 184
Loss = 4.6924e-01, PNorm = 1.9581, GNorm = 11.8972, lr_0 = 7.3855e-04
Validation auc = 0.636620
Epoch 185
Validation auc = 0.645070
Epoch 186
Validation auc = 0.646009
Epoch 187
Validation auc = 0.638498
Epoch 188
Validation auc = 0.624883
Epoch 189
Loss = 5.4845e-01, PNorm = 1.9744, GNorm = 7.4787, lr_0 = 7.3224e-04
Validation auc = 0.611737
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.635211
Epoch 192
Validation auc = 0.636150
Epoch 193
Validation auc = 0.634272
Epoch 194
Loss = 4.1914e-01, PNorm = 1.9920, GNorm = 1.6382, lr_0 = 7.2598e-04
Validation auc = 0.627700
Epoch 195
Validation auc = 0.605634
Epoch 196
Validation auc = 0.611268
Epoch 197
Validation auc = 0.630516
Epoch 198
Validation auc = 0.631925
Epoch 199
Loss = 5.2276e-01, PNorm = 2.0118, GNorm = 9.1670, lr_0 = 7.1977e-04
Validation auc = 0.632864
Epoch 200
Validation auc = 0.630516
Epoch 201
Validation auc = 0.619249
Epoch 202
Validation auc = 0.615023
Epoch 203
Validation auc = 0.623005
Epoch 204
Loss = 4.7839e-01, PNorm = 2.0292, GNorm = 3.7737, lr_0 = 7.1362e-04
Validation auc = 0.628638
Epoch 205
Validation auc = 0.630516
Epoch 206
Validation auc = 0.630047
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.617371
Epoch 209
Loss = 3.9895e-01, PNorm = 2.0454, GNorm = 2.0530, lr_0 = 7.0752e-04
Validation auc = 0.614085
Epoch 210
Validation auc = 0.616432
Epoch 211
Validation auc = 0.623474
Epoch 212
Validation auc = 0.627230
Epoch 213
Validation auc = 0.627230
Epoch 214
Loss = 3.8763e-01, PNorm = 2.0601, GNorm = 3.6068, lr_0 = 7.0147e-04
Validation auc = 0.626761
Epoch 215
Validation auc = 0.618310
Epoch 216
Validation auc = 0.611737
Epoch 217
Validation auc = 0.616901
Epoch 218
Validation auc = 0.627700
Epoch 219
Loss = 4.4816e-01, PNorm = 2.0762, GNorm = 7.5172, lr_0 = 6.9548e-04
Validation auc = 0.628169
Epoch 220
Validation auc = 0.626761
Epoch 221
Validation auc = 0.623005
Epoch 222
Validation auc = 0.607981
Epoch 223
Validation auc = 0.592488
Epoch 224
Loss = 4.9433e-01, PNorm = 2.0915, GNorm = 11.7102, lr_0 = 6.8953e-04
Validation auc = 0.613146
Epoch 225
Validation auc = 0.625822
Epoch 226
Validation auc = 0.628169
Epoch 227
Validation auc = 0.626291
Epoch 228
Validation auc = 0.620657
Epoch 229
Loss = 4.2976e-01, PNorm = 2.1075, GNorm = 5.8313, lr_0 = 6.8364e-04
Validation auc = 0.600469
Epoch 230
Validation auc = 0.604225
Epoch 231
Validation auc = 0.613615
Epoch 232
Validation auc = 0.617840
Epoch 233
Validation auc = 0.619718
Epoch 234
Loss = 4.6041e-01, PNorm = 2.1195, GNorm = 11.5113, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.607981
Epoch 236
Validation auc = 0.602817
Epoch 237
Validation auc = 0.608920
Epoch 238
Validation auc = 0.612207
Epoch 239
Loss = 5.3084e-01, PNorm = 2.1310, GNorm = 2.6874, lr_0 = 6.7200e-04
Validation auc = 0.616432
Epoch 240
Validation auc = 0.617371
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.619718
Epoch 243
Validation auc = 0.624413
Epoch 244
Loss = 4.0250e-01, PNorm = 2.1435, GNorm = 3.3085, lr_0 = 6.6625e-04
Validation auc = 0.625352
Epoch 245
Validation auc = 0.618779
Epoch 246
Validation auc = 0.627700
Epoch 247
Validation auc = 0.632394
Epoch 248
Validation auc = 0.631455
Epoch 249
Loss = 4.5627e-01, PNorm = 2.1566, GNorm = 6.6590, lr_0 = 6.6056e-04
Validation auc = 0.633333
Epoch 250
Validation auc = 0.630047
Epoch 251
Validation auc = 0.624413
Epoch 252
Validation auc = 0.619249
Epoch 253
Validation auc = 0.618310
Epoch 254
Loss = 4.6079e-01, PNorm = 2.1699, GNorm = 8.4167, lr_0 = 6.5491e-04
Validation auc = 0.619718
Epoch 255
Validation auc = 0.625352
Epoch 256
Validation auc = 0.632864
Epoch 257
Validation auc = 0.632394
Epoch 258
Validation auc = 0.633333
Epoch 259
Loss = 4.3186e-01, PNorm = 2.1855, GNorm = 5.6929, lr_0 = 6.4931e-04
Validation auc = 0.625352
Epoch 260
Validation auc = 0.615493
Epoch 261
Validation auc = 0.610798
Epoch 262
Validation auc = 0.612676
Epoch 263
Validation auc = 0.619249
Epoch 264
Loss = 4.5001e-01, PNorm = 2.1993, GNorm = 2.1289, lr_0 = 6.4376e-04
Validation auc = 0.629577
Epoch 265
Validation auc = 0.630047
Epoch 266
Validation auc = 0.629108
Epoch 267
Validation auc = 0.615023
Epoch 268
Validation auc = 0.612207
Epoch 269
Loss = 4.6391e-01, PNorm = 2.2132, GNorm = 14.4515, lr_0 = 6.3826e-04
Validation auc = 0.613146
Epoch 270
Validation auc = 0.621127
Epoch 271
Validation auc = 0.622535
Epoch 272
Validation auc = 0.620657
Epoch 273
Validation auc = 0.616901
Epoch 274
Loss = 4.3740e-01, PNorm = 2.2273, GNorm = 1.9484, lr_0 = 6.3280e-04
Validation auc = 0.615493
Epoch 275
Validation auc = 0.610798
Epoch 276
Validation auc = 0.610329
Epoch 277
Validation auc = 0.609859
Epoch 278
Validation auc = 0.612676
Epoch 279
Loss = 4.6897e-01, PNorm = 2.2417, GNorm = 1.5468, lr_0 = 6.2739e-04
Validation auc = 0.615493
Epoch 280
Validation auc = 0.616432
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.611737
Epoch 283
Validation auc = 0.607981
Epoch 284
Loss = 3.4064e-01, PNorm = 2.2553, GNorm = 2.4138, lr_0 = 6.2203e-04
Validation auc = 0.611737
Epoch 285
Validation auc = 0.612207
Epoch 286
Validation auc = 0.618310
Epoch 287
Validation auc = 0.622066
Epoch 288
Validation auc = 0.623005
Epoch 289
Loss = 4.2598e-01, PNorm = 2.2688, GNorm = 1.8360, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.615493
Epoch 291
Validation auc = 0.614085
Epoch 292
Validation auc = 0.611268
Epoch 293
Validation auc = 0.601878
Epoch 294
Loss = 4.4504e-01, PNorm = 2.2811, GNorm = 2.6127, lr_0 = 6.1144e-04
Validation auc = 0.604695
Epoch 295
Validation auc = 0.607512
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.622535
Epoch 298
Validation auc = 0.624413
Epoch 299
Loss = 4.7429e-01, PNorm = 2.2941, GNorm = 3.8363, lr_0 = 6.0621e-04
Validation auc = 0.623944
Model 0 best validation auc = 0.662441 on epoch 53
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.771824
Ensemble test auc = 0.771824
10-fold cross validation
	Seed 0 ==> test auc = 0.757977
	Seed 1 ==> test auc = 0.762191
	Seed 2 ==> test auc = 0.738110
	Seed 3 ==> test auc = 0.749548
	Seed 4 ==> test auc = 0.748344
	Seed 5 ==> test auc = 0.763998
	Seed 6 ==> test auc = 0.763396
	Seed 7 ==> test auc = 0.738712
	Seed 8 ==> test auc = 0.737508
	Seed 9 ==> test auc = 0.771824
Overall test auc = 0.753161 +/- 0.011798
Elapsed time = 0:03:38
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 900,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.528169
Epoch 2
Validation auc = 0.605634
Epoch 3
Validation auc = 0.625822
Epoch 4
Loss = 9.4056e-01, PNorm = 1.4303, GNorm = 22.0848, lr_0 = 6.5000e-04
Validation auc = 0.636620
Epoch 5
Validation auc = 0.635211
Epoch 6
Validation auc = 0.627230
Epoch 7
Validation auc = 0.608451
Epoch 8
Validation auc = 0.545540
Epoch 9
Loss = 7.1977e-01, PNorm = 1.4307, GNorm = 26.2779, lr_0 = 9.9743e-04
Validation auc = 0.529108
Epoch 10
Validation auc = 0.571831
Epoch 11
Validation auc = 0.607512
Epoch 12
Validation auc = 0.632394
Epoch 13
Validation auc = 0.638967
Epoch 14
Loss = 8.7430e-01, PNorm = 1.4340, GNorm = 9.2496, lr_0 = 9.8890e-04
Validation auc = 0.637089
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.626291
Epoch 17
Validation auc = 0.614554
Epoch 18
Validation auc = 0.613146
Epoch 19
Loss = 7.6802e-01, PNorm = 1.4366, GNorm = 3.4015, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.644131
Epoch 21
Validation auc = 0.646479
Epoch 22
Validation auc = 0.645540
Epoch 23
Validation auc = 0.644131
Epoch 24
Loss = 6.2216e-01, PNorm = 1.4409, GNorm = 3.6027, lr_0 = 9.7207e-04
Validation auc = 0.633803
Epoch 25
Validation auc = 0.630986
Epoch 26
Validation auc = 0.636150
Epoch 27
Validation auc = 0.646948
Epoch 28
Validation auc = 0.642254
Epoch 29
Loss = 6.8867e-01, PNorm = 1.4482, GNorm = 8.7239, lr_0 = 9.6376e-04
Validation auc = 0.642254
Epoch 30
Validation auc = 0.641784
Epoch 31
Validation auc = 0.641315
Epoch 32
Validation auc = 0.638498
Epoch 33
Validation auc = 0.634272
Epoch 34
Loss = 6.0594e-01, PNorm = 1.4573, GNorm = 2.8582, lr_0 = 9.5552e-04
Validation auc = 0.643192
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.648357
Epoch 37
Validation auc = 0.648357
Epoch 38
Validation auc = 0.643662
Epoch 39
Loss = 6.2159e-01, PNorm = 1.4679, GNorm = 7.2957, lr_0 = 9.4735e-04
Validation auc = 0.637559
Epoch 40
Validation auc = 0.645540
Epoch 41
Validation auc = 0.651643
Epoch 42
Validation auc = 0.649765
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 5.8461e-01, PNorm = 1.4795, GNorm = 4.5868, lr_0 = 9.3925e-04
Validation auc = 0.649765
Epoch 45
Validation auc = 0.651174
Epoch 46
Validation auc = 0.652582
Epoch 47
Validation auc = 0.654930
Epoch 48
Validation auc = 0.657746
Epoch 49
Loss = 7.1284e-01, PNorm = 1.4917, GNorm = 4.0948, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.651643
Epoch 51
Validation auc = 0.652582
Epoch 52
Validation auc = 0.654930
Epoch 53
Validation auc = 0.659624
Epoch 54
Loss = 6.8887e-01, PNorm = 1.5050, GNorm = 2.3852, lr_0 = 9.2326e-04
Validation auc = 0.662441
Epoch 55
Validation auc = 0.661033
Epoch 56
Validation auc = 0.658216
Epoch 57
Validation auc = 0.652582
Epoch 58
Validation auc = 0.641784
Epoch 59
Loss = 7.0062e-01, PNorm = 1.5194, GNorm = 2.8062, lr_0 = 9.1537e-04
Validation auc = 0.641784
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.640376
Epoch 62
Validation auc = 0.646009
Epoch 63
Validation auc = 0.646948
Epoch 64
Loss = 6.3910e-01, PNorm = 1.5342, GNorm = 21.4910, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.638967
Epoch 66
Validation auc = 0.625822
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 6.1615e-01, PNorm = 1.5511, GNorm = 6.3125, lr_0 = 8.9978e-04
Validation auc = 0.643662
Epoch 70
Validation auc = 0.645540
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.642723
Epoch 73
Validation auc = 0.636620
Epoch 74
Loss = 5.6460e-01, PNorm = 1.5700, GNorm = 9.0728, lr_0 = 8.9209e-04
Validation auc = 0.635681
Epoch 75
Validation auc = 0.633333
Epoch 76
Validation auc = 0.624883
Epoch 77
Validation auc = 0.617840
Epoch 78
Validation auc = 0.633333
Epoch 79
Loss = 5.7754e-01, PNorm = 1.5863, GNorm = 6.1384, lr_0 = 8.8447e-04
Validation auc = 0.640845
Epoch 80
Validation auc = 0.641784
Epoch 81
Validation auc = 0.636620
Epoch 82
Validation auc = 0.629577
Epoch 83
Validation auc = 0.617840
Epoch 84
Loss = 5.9720e-01, PNorm = 1.6029, GNorm = 4.3477, lr_0 = 8.7691e-04
Validation auc = 0.615962
Epoch 85
Validation auc = 0.623944
Epoch 86
Validation auc = 0.627700
Epoch 87
Validation auc = 0.629108
Epoch 88
Validation auc = 0.626291
Epoch 89
Loss = 5.7503e-01, PNorm = 1.6173, GNorm = 2.5232, lr_0 = 8.6941e-04
Validation auc = 0.621596
Epoch 90
Validation auc = 0.613615
Epoch 91
Validation auc = 0.617840
Epoch 92
Validation auc = 0.626761
Epoch 93
Validation auc = 0.631455
Epoch 94
Loss = 4.8822e-01, PNorm = 1.6306, GNorm = 2.0238, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.638028
Epoch 96
Validation auc = 0.635681
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.644601
Epoch 99
Loss = 6.1321e-01, PNorm = 1.6451, GNorm = 11.1548, lr_0 = 8.5461e-04
Validation auc = 0.646009
Epoch 100
Validation auc = 0.646479
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.648357
Epoch 103
Validation auc = 0.643192
Epoch 104
Loss = 5.5898e-01, PNorm = 1.6597, GNorm = 2.4239, lr_0 = 8.4730e-04
Validation auc = 0.632864
Epoch 105
Validation auc = 0.635211
Epoch 106
Validation auc = 0.641315
Epoch 107
Validation auc = 0.646009
Epoch 108
Validation auc = 0.644601
Epoch 109
Loss = 5.5825e-01, PNorm = 1.6789, GNorm = 5.0277, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.626291
Epoch 112
Validation auc = 0.619249
Epoch 113
Validation auc = 0.628169
Epoch 114
Loss = 6.5484e-01, PNorm = 1.6966, GNorm = 9.0796, lr_0 = 8.3288e-04
Validation auc = 0.631925
Epoch 115
Validation auc = 0.628169
Epoch 116
Validation auc = 0.628638
Epoch 117
Validation auc = 0.628638
Epoch 118
Validation auc = 0.627700
Epoch 119
Loss = 5.1032e-01, PNorm = 1.7128, GNorm = 1.8174, lr_0 = 8.2576e-04
Validation auc = 0.627700
Epoch 120
Validation auc = 0.632864
Epoch 121
Validation auc = 0.636620
Epoch 122
Validation auc = 0.638028
Epoch 123
Validation auc = 0.634272
Epoch 124
Loss = 5.9140e-01, PNorm = 1.7304, GNorm = 6.1083, lr_0 = 8.1870e-04
Validation auc = 0.635681
Epoch 125
Validation auc = 0.639906
Epoch 126
Validation auc = 0.638967
Epoch 127
Validation auc = 0.636620
Epoch 128
Validation auc = 0.640845
Epoch 129
Loss = 5.2503e-01, PNorm = 1.7502, GNorm = 3.1892, lr_0 = 8.1170e-04
Validation auc = 0.639437
Epoch 130
Validation auc = 0.636620
Epoch 131
Validation auc = 0.632864
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.634272
Epoch 134
Loss = 5.0207e-01, PNorm = 1.7677, GNorm = 2.7749, lr_0 = 8.0476e-04
Validation auc = 0.638498
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.633803
Epoch 137
Validation auc = 0.633333
Epoch 138
Validation auc = 0.632394
Epoch 139
Loss = 4.4841e-01, PNorm = 1.7850, GNorm = 2.1570, lr_0 = 7.9788e-04
Validation auc = 0.630516
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623474
Epoch 142
Validation auc = 0.617371
Epoch 143
Validation auc = 0.620657
Epoch 144
Loss = 5.3854e-01, PNorm = 1.8003, GNorm = 6.7811, lr_0 = 7.9106e-04
Validation auc = 0.620188
Epoch 145
Validation auc = 0.619249
Epoch 146
Validation auc = 0.621127
Epoch 147
Validation auc = 0.621596
Epoch 148
Validation auc = 0.617840
Epoch 149
Loss = 4.9137e-01, PNorm = 1.8175, GNorm = 8.8740, lr_0 = 7.8430e-04
Validation auc = 0.620188
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.619718
Epoch 152
Validation auc = 0.623005
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.4145e-01, PNorm = 1.8350, GNorm = 5.5883, lr_0 = 7.7759e-04
Validation auc = 0.624883
Epoch 155
Validation auc = 0.627230
Epoch 156
Validation auc = 0.630516
Epoch 157
Validation auc = 0.632394
Epoch 158
Validation auc = 0.628638
Epoch 159
Loss = 5.2257e-01, PNorm = 1.8506, GNorm = 8.2009, lr_0 = 7.7095e-04
Validation auc = 0.622535
Epoch 160
Validation auc = 0.624883
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.631455
Epoch 163
Validation auc = 0.630986
Epoch 164
Loss = 5.4157e-01, PNorm = 1.8664, GNorm = 4.8389, lr_0 = 7.6436e-04
Validation auc = 0.629108
Epoch 165
Validation auc = 0.625822
Epoch 166
Validation auc = 0.629577
Epoch 167
Validation auc = 0.635681
Epoch 168
Validation auc = 0.639906
Epoch 169
Loss = 4.5079e-01, PNorm = 1.8834, GNorm = 7.1703, lr_0 = 7.5782e-04
Validation auc = 0.639437
Epoch 170
Validation auc = 0.628169
Epoch 171
Validation auc = 0.626761
Epoch 172
Validation auc = 0.625822
Epoch 173
Validation auc = 0.630047
Epoch 174
Loss = 5.4660e-01, PNorm = 1.9005, GNorm = 4.0945, lr_0 = 7.5134e-04
Validation auc = 0.632864
Epoch 175
Validation auc = 0.634272
Epoch 176
Validation auc = 0.634742
Epoch 177
Validation auc = 0.630516
Epoch 178
Validation auc = 0.623944
Epoch 179
Loss = 5.8416e-01, PNorm = 1.9165, GNorm = 2.6098, lr_0 = 7.4492e-04
Validation auc = 0.622066
Epoch 180
Validation auc = 0.619718
Epoch 181
Validation auc = 0.618779
Epoch 182
Validation auc = 0.617371
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.8244e-01, PNorm = 1.9329, GNorm = 13.2064, lr_0 = 7.3855e-04
Validation auc = 0.615023
Epoch 185
Validation auc = 0.615493
Epoch 186
Validation auc = 0.618779
Epoch 187
Validation auc = 0.615962
Epoch 188
Validation auc = 0.612676
Epoch 189
Loss = 5.5662e-01, PNorm = 1.9498, GNorm = 4.3900, lr_0 = 7.3224e-04
Validation auc = 0.606573
Epoch 190
Validation auc = 0.609390
Epoch 191
Validation auc = 0.610329
Epoch 192
Validation auc = 0.615962
Epoch 193
Validation auc = 0.618779
Epoch 194
Loss = 4.8580e-01, PNorm = 1.9647, GNorm = 2.0264, lr_0 = 7.2598e-04
Validation auc = 0.618779
Epoch 195
Validation auc = 0.618779
Epoch 196
Validation auc = 0.615023
Epoch 197
Validation auc = 0.616432
Epoch 198
Validation auc = 0.618779
Epoch 199
Loss = 4.8296e-01, PNorm = 1.9782, GNorm = 3.1841, lr_0 = 7.1977e-04
Validation auc = 0.620657
Epoch 200
Validation auc = 0.621596
Epoch 201
Validation auc = 0.618779
Epoch 202
Validation auc = 0.614085
Epoch 203
Validation auc = 0.607042
Epoch 204
Loss = 5.2158e-01, PNorm = 1.9923, GNorm = 8.6760, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.630047
Epoch 206
Validation auc = 0.632394
Epoch 207
Validation auc = 0.623474
Epoch 208
Validation auc = 0.615962
Epoch 209
Loss = 4.9721e-01, PNorm = 2.0060, GNorm = 3.2452, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.620657
Epoch 211
Validation auc = 0.618779
Epoch 212
Validation auc = 0.615023
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0016e-01, PNorm = 2.0203, GNorm = 2.0679, lr_0 = 7.0147e-04
Validation auc = 0.605634
Epoch 215
Validation auc = 0.615493
Epoch 216
Validation auc = 0.617371
Epoch 217
Validation auc = 0.617840
Epoch 218
Validation auc = 0.617371
Epoch 219
Loss = 4.9890e-01, PNorm = 2.0342, GNorm = 4.3782, lr_0 = 6.9548e-04
Validation auc = 0.614554
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.616432
Epoch 222
Validation auc = 0.616432
Epoch 223
Validation auc = 0.610329
Epoch 224
Loss = 4.8757e-01, PNorm = 2.0487, GNorm = 3.7888, lr_0 = 6.8953e-04
Validation auc = 0.608920
Epoch 225
Validation auc = 0.614554
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 5.0011e-01, PNorm = 2.0627, GNorm = 2.6757, lr_0 = 6.8364e-04
Validation auc = 0.615493
Epoch 230
Validation auc = 0.616901
Epoch 231
Validation auc = 0.616432
Epoch 232
Validation auc = 0.616901
Epoch 233
Validation auc = 0.616432
Epoch 234
Loss = 4.4191e-01, PNorm = 2.0777, GNorm = 2.5499, lr_0 = 6.7779e-04
Validation auc = 0.615023
Epoch 235
Validation auc = 0.615023
Epoch 236
Validation auc = 0.617371
Epoch 237
Validation auc = 0.618310
Epoch 238
Validation auc = 0.612676
Epoch 239
Loss = 4.7230e-01, PNorm = 2.0914, GNorm = 7.2927, lr_0 = 6.7200e-04
Validation auc = 0.608451
Epoch 240
Validation auc = 0.603286
Epoch 241
Validation auc = 0.609859
Epoch 242
Validation auc = 0.616432
Epoch 243
Validation auc = 0.623474
Epoch 244
Loss = 5.1483e-01, PNorm = 2.1072, GNorm = 9.7890, lr_0 = 6.6625e-04
Validation auc = 0.615023
Epoch 245
Validation auc = 0.598122
Epoch 246
Validation auc = 0.582160
Epoch 247
Validation auc = 0.586385
Epoch 248
Validation auc = 0.599061
Epoch 249
Loss = 4.8175e-01, PNorm = 2.1238, GNorm = 6.5962, lr_0 = 6.6056e-04
Validation auc = 0.613615
Epoch 250
Validation auc = 0.619249
Epoch 251
Validation auc = 0.615962
Epoch 252
Validation auc = 0.608451
Epoch 253
Validation auc = 0.589671
Epoch 254
Loss = 3.9802e-01, PNorm = 2.1385, GNorm = 3.5562, lr_0 = 6.5491e-04
Validation auc = 0.584507
Epoch 255
Validation auc = 0.587324
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.617840
Epoch 258
Validation auc = 0.621596
Epoch 259
Loss = 5.4380e-01, PNorm = 2.1560, GNorm = 2.1957, lr_0 = 6.4931e-04
Validation auc = 0.617840
Epoch 260
Validation auc = 0.613615
Epoch 261
Validation auc = 0.600000
Epoch 262
Validation auc = 0.596714
Epoch 263
Validation auc = 0.617840
Epoch 264
Loss = 5.0512e-01, PNorm = 2.1711, GNorm = 6.9123, lr_0 = 6.4376e-04
Validation auc = 0.628638
Epoch 265
Validation auc = 0.629577
Epoch 266
Validation auc = 0.625352
Epoch 267
Validation auc = 0.616432
Epoch 268
Validation auc = 0.608451
Epoch 269
Loss = 4.6812e-01, PNorm = 2.1849, GNorm = 17.5003, lr_0 = 6.3826e-04
Validation auc = 0.608920
Epoch 270
Validation auc = 0.617371
Epoch 271
Validation auc = 0.623005
Epoch 272
Validation auc = 0.623005
Epoch 273
Validation auc = 0.621596
Epoch 274
Loss = 4.3524e-01, PNorm = 2.1980, GNorm = 4.0883, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.608920
Epoch 276
Validation auc = 0.607981
Epoch 277
Validation auc = 0.615962
Epoch 278
Validation auc = 0.620657
Epoch 279
Loss = 4.5031e-01, PNorm = 2.2100, GNorm = 11.3446, lr_0 = 6.2739e-04
Validation auc = 0.621596
Epoch 280
Validation auc = 0.618310
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.607512
Epoch 283
Validation auc = 0.600469
Epoch 284
Loss = 5.0509e-01, PNorm = 2.2226, GNorm = 2.2394, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.607042
Epoch 286
Validation auc = 0.605634
Epoch 287
Validation auc = 0.605634
Epoch 288
Validation auc = 0.605164
Epoch 289
Loss = 4.3605e-01, PNorm = 2.2369, GNorm = 4.5856, lr_0 = 6.1671e-04
Validation auc = 0.606103
Epoch 290
Validation auc = 0.599061
Epoch 291
Validation auc = 0.594366
Epoch 292
Validation auc = 0.593427
Epoch 293
Validation auc = 0.592488
Epoch 294
Loss = 4.4008e-01, PNorm = 2.2503, GNorm = 7.2846, lr_0 = 6.1144e-04
Validation auc = 0.594366
Epoch 295
Validation auc = 0.594836
Epoch 296
Validation auc = 0.598592
Epoch 297
Validation auc = 0.602817
Epoch 298
Validation auc = 0.603756
Epoch 299
Loss = 4.7486e-01, PNorm = 2.2652, GNorm = 6.6148, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.662441 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.757977
Ensemble test auc = 0.757977
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.444131
Epoch 1
Validation auc = 0.518779
Epoch 2
Validation auc = 0.587793
Epoch 3
Validation auc = 0.615962
Epoch 4
Loss = 9.3629e-01, PNorm = 1.4292, GNorm = 18.3023, lr_0 = 6.5000e-04
Validation auc = 0.624883
Epoch 5
Validation auc = 0.622535
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.597653
Epoch 9
Loss = 8.1002e-01, PNorm = 1.4291, GNorm = 13.6560, lr_0 = 9.9743e-04
Validation auc = 0.615962
Epoch 10
Validation auc = 0.633803
Epoch 11
Validation auc = 0.639906
Epoch 12
Validation auc = 0.643192
Epoch 13
Validation auc = 0.646479
Epoch 14
Loss = 7.1090e-01, PNorm = 1.4301, GNorm = 3.1813, lr_0 = 9.8890e-04
Validation auc = 0.641315
Epoch 15
Validation auc = 0.618779
Epoch 16
Validation auc = 0.640376
Epoch 17
Validation auc = 0.652113
Epoch 18
Validation auc = 0.656808
Epoch 19
Loss = 7.6620e-01, PNorm = 1.4320, GNorm = 3.8707, lr_0 = 9.8045e-04
Validation auc = 0.658685
Epoch 20
Validation auc = 0.657746
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.647887
Epoch 23
Validation auc = 0.659624
Epoch 24
Loss = 6.5373e-01, PNorm = 1.4350, GNorm = 11.0248, lr_0 = 9.7207e-04
Validation auc = 0.661033
Epoch 25
Validation auc = 0.662441
Epoch 26
Validation auc = 0.663380
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.662911
Epoch 29
Loss = 7.2590e-01, PNorm = 1.4405, GNorm = 5.3949, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.669014
Epoch 31
Validation auc = 0.665728
Epoch 32
Validation auc = 0.649765
Epoch 33
Validation auc = 0.657277
Epoch 34
Loss = 6.9292e-01, PNorm = 1.4499, GNorm = 7.8174, lr_0 = 9.5552e-04
Validation auc = 0.661502
Epoch 35
Validation auc = 0.664319
Epoch 36
Validation auc = 0.663380
Epoch 37
Validation auc = 0.664319
Epoch 38
Validation auc = 0.656338
Epoch 39
Loss = 6.2026e-01, PNorm = 1.4601, GNorm = 4.3091, lr_0 = 9.4735e-04
Validation auc = 0.658685
Epoch 40
Validation auc = 0.665258
Epoch 41
Validation auc = 0.665728
Epoch 42
Validation auc = 0.668075
Epoch 43
Validation auc = 0.671362
Epoch 44
Loss = 6.5103e-01, PNorm = 1.4716, GNorm = 11.2650, lr_0 = 9.3925e-04
Validation auc = 0.673709
Epoch 45
Validation auc = 0.677934
Epoch 46
Validation auc = 0.669484
Epoch 47
Validation auc = 0.667136
Epoch 48
Validation auc = 0.671362
Epoch 49
Loss = 6.7881e-01, PNorm = 1.4859, GNorm = 3.9551, lr_0 = 9.3122e-04
Validation auc = 0.670892
Epoch 50
Validation auc = 0.655399
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 7.2866e-01, PNorm = 1.5017, GNorm = 3.7566, lr_0 = 9.2326e-04
Validation auc = 0.656338
Epoch 55
Validation auc = 0.656808
Epoch 56
Validation auc = 0.649765
Epoch 57
Validation auc = 0.643662
Epoch 58
Validation auc = 0.640845
Epoch 59
Loss = 6.4224e-01, PNorm = 1.5157, GNorm = 4.2897, lr_0 = 9.1537e-04
Validation auc = 0.643192
Epoch 60
Validation auc = 0.649296
Epoch 61
Validation auc = 0.650235
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.647887
Epoch 64
Loss = 5.7453e-01, PNorm = 1.5297, GNorm = 6.1798, lr_0 = 9.0754e-04
Validation auc = 0.636620
Epoch 65
Validation auc = 0.630986
Epoch 66
Validation auc = 0.630986
Epoch 67
Validation auc = 0.637089
Epoch 68
Validation auc = 0.641315
Epoch 69
Loss = 6.5169e-01, PNorm = 1.5434, GNorm = 3.2834, lr_0 = 8.9978e-04
Validation auc = 0.641315
Epoch 70
Validation auc = 0.641784
Epoch 71
Validation auc = 0.644601
Epoch 72
Validation auc = 0.647418
Epoch 73
Validation auc = 0.650704
Epoch 74
Loss = 5.4763e-01, PNorm = 1.5574, GNorm = 2.5384, lr_0 = 8.9209e-04
Validation auc = 0.652582
Epoch 75
Validation auc = 0.654460
Epoch 76
Validation auc = 0.653991
Epoch 77
Validation auc = 0.651643
Epoch 78
Validation auc = 0.650704
Epoch 79
Loss = 5.5094e-01, PNorm = 1.5720, GNorm = 3.6115, lr_0 = 8.8447e-04
Validation auc = 0.646009
Epoch 80
Validation auc = 0.641315
Epoch 81
Validation auc = 0.639906
Epoch 82
Validation auc = 0.638498
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 5.8377e-01, PNorm = 1.5890, GNorm = 2.7567, lr_0 = 8.7691e-04
Validation auc = 0.640376
Epoch 85
Validation auc = 0.635681
Epoch 86
Validation auc = 0.630986
Epoch 87
Validation auc = 0.630516
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.3790e-01, PNorm = 1.6068, GNorm = 5.2246, lr_0 = 8.6941e-04
Validation auc = 0.633333
Epoch 90
Validation auc = 0.636620
Epoch 91
Validation auc = 0.636620
Epoch 92
Validation auc = 0.636150
Epoch 93
Validation auc = 0.635681
Epoch 94
Loss = 5.6227e-01, PNorm = 1.6230, GNorm = 2.2308, lr_0 = 8.6198e-04
Validation auc = 0.640845
Epoch 95
Validation auc = 0.643662
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.634742
Epoch 99
Loss = 6.0859e-01, PNorm = 1.6382, GNorm = 7.7775, lr_0 = 8.5461e-04
Validation auc = 0.625352
Epoch 100
Validation auc = 0.628169
Epoch 101
Validation auc = 0.630986
Epoch 102
Validation auc = 0.642254
Epoch 103
Validation auc = 0.645540
Epoch 104
Loss = 5.6181e-01, PNorm = 1.6536, GNorm = 7.7332, lr_0 = 8.4730e-04
Validation auc = 0.647418
Epoch 105
Validation auc = 0.647418
Epoch 106
Validation auc = 0.647887
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.651643
Epoch 109
Loss = 5.5600e-01, PNorm = 1.6682, GNorm = 3.4055, lr_0 = 8.4006e-04
Validation auc = 0.654460
Epoch 110
Validation auc = 0.657277
Epoch 111
Validation auc = 0.653991
Epoch 112
Validation auc = 0.650704
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.6030e-01, PNorm = 1.6893, GNorm = 9.4764, lr_0 = 8.3288e-04
Validation auc = 0.633803
Epoch 115
Validation auc = 0.639437
Epoch 116
Validation auc = 0.643192
Epoch 117
Validation auc = 0.648357
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 5.9481e-01, PNorm = 1.7113, GNorm = 5.7650, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.623474
Epoch 121
Validation auc = 0.618310
Epoch 122
Validation auc = 0.630047
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.3078e-01, PNorm = 1.7293, GNorm = 5.2599, lr_0 = 8.1870e-04
Validation auc = 0.634742
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.628169
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.616901
Epoch 129
Loss = 5.6508e-01, PNorm = 1.7462, GNorm = 2.4177, lr_0 = 8.1170e-04
Validation auc = 0.618779
Epoch 130
Validation auc = 0.620188
Epoch 131
Validation auc = 0.623005
Epoch 132
Validation auc = 0.619249
Epoch 133
Validation auc = 0.615493
Epoch 134
Loss = 5.0638e-01, PNorm = 1.7613, GNorm = 10.3776, lr_0 = 8.0476e-04
Validation auc = 0.613615
Epoch 135
Validation auc = 0.621596
Epoch 136
Validation auc = 0.623944
Epoch 137
Validation auc = 0.630986
Epoch 138
Validation auc = 0.630047
Epoch 139
Loss = 4.5181e-01, PNorm = 1.7772, GNorm = 3.5966, lr_0 = 7.9788e-04
Validation auc = 0.620188
Epoch 140
Validation auc = 0.600469
Epoch 141
Validation auc = 0.595775
Epoch 142
Validation auc = 0.601408
Epoch 143
Validation auc = 0.615023
Epoch 144
Loss = 5.1243e-01, PNorm = 1.7927, GNorm = 4.9132, lr_0 = 7.9106e-04
Validation auc = 0.616901
Epoch 145
Validation auc = 0.614085
Epoch 146
Validation auc = 0.608451
Epoch 147
Validation auc = 0.610329
Epoch 148
Validation auc = 0.601408
Epoch 149
Loss = 5.4239e-01, PNorm = 1.8071, GNorm = 7.0748, lr_0 = 7.8430e-04
Validation auc = 0.605634
Epoch 150
Validation auc = 0.615023
Epoch 151
Validation auc = 0.619249
Epoch 152
Validation auc = 0.624883
Epoch 153
Validation auc = 0.625822
Epoch 154
Loss = 5.6103e-01, PNorm = 1.8203, GNorm = 8.1200, lr_0 = 7.7759e-04
Validation auc = 0.620188
Epoch 155
Validation auc = 0.611268
Epoch 156
Validation auc = 0.618310
Epoch 157
Validation auc = 0.623944
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 5.2643e-01, PNorm = 1.8325, GNorm = 4.8998, lr_0 = 7.7095e-04
Validation auc = 0.625822
Epoch 160
Validation auc = 0.627230
Epoch 161
Validation auc = 0.626291
Epoch 162
Validation auc = 0.624883
Epoch 163
Validation auc = 0.616432
Epoch 164
Loss = 4.6598e-01, PNorm = 1.8449, GNorm = 3.8262, lr_0 = 7.6436e-04
Validation auc = 0.613615
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622066
Epoch 167
Validation auc = 0.626761
Epoch 168
Validation auc = 0.626761
Epoch 169
Loss = 5.4484e-01, PNorm = 1.8605, GNorm = 2.9916, lr_0 = 7.5782e-04
Validation auc = 0.619718
Epoch 170
Validation auc = 0.612207
Epoch 171
Validation auc = 0.607042
Epoch 172
Validation auc = 0.614554
Epoch 173
Validation auc = 0.620188
Epoch 174
Loss = 5.0943e-01, PNorm = 1.8756, GNorm = 8.3517, lr_0 = 7.5134e-04
Validation auc = 0.617840
Epoch 175
Validation auc = 0.617840
Epoch 176
Validation auc = 0.617840
Epoch 177
Validation auc = 0.617840
Epoch 178
Validation auc = 0.616901
Epoch 179
Loss = 5.9089e-01, PNorm = 1.8925, GNorm = 2.2024, lr_0 = 7.4492e-04
Validation auc = 0.617840
Epoch 180
Validation auc = 0.617840
Epoch 181
Validation auc = 0.616901
Epoch 182
Validation auc = 0.616901
Epoch 183
Validation auc = 0.615962
Epoch 184
Loss = 4.5935e-01, PNorm = 1.9066, GNorm = 2.7381, lr_0 = 7.3855e-04
Validation auc = 0.620188
Epoch 185
Validation auc = 0.627230
Epoch 186
Validation auc = 0.631455
Epoch 187
Validation auc = 0.625352
Epoch 188
Validation auc = 0.617840
Epoch 189
Loss = 4.9934e-01, PNorm = 1.9222, GNorm = 4.4226, lr_0 = 7.3224e-04
Validation auc = 0.614554
Epoch 190
Validation auc = 0.618779
Epoch 191
Validation auc = 0.632864
Epoch 192
Validation auc = 0.642254
Epoch 193
Validation auc = 0.644131
Epoch 194
Loss = 5.4151e-01, PNorm = 1.9415, GNorm = 2.2503, lr_0 = 7.2598e-04
Validation auc = 0.635681
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.617840
Epoch 197
Validation auc = 0.627230
Epoch 198
Validation auc = 0.633333
Epoch 199
Loss = 4.9420e-01, PNorm = 1.9597, GNorm = 2.8608, lr_0 = 7.1977e-04
Validation auc = 0.633333
Epoch 200
Validation auc = 0.631455
Epoch 201
Validation auc = 0.624883
Epoch 202
Validation auc = 0.617840
Epoch 203
Validation auc = 0.611737
Epoch 204
Loss = 4.7819e-01, PNorm = 1.9752, GNorm = 8.3071, lr_0 = 7.1362e-04
Validation auc = 0.614085
Epoch 205
Validation auc = 0.619249
Epoch 206
Validation auc = 0.627230
Epoch 207
Validation auc = 0.623005
Epoch 208
Validation auc = 0.609859
Epoch 209
Loss = 4.3481e-01, PNorm = 1.9916, GNorm = 3.1818, lr_0 = 7.0752e-04
Validation auc = 0.600939
Epoch 210
Validation auc = 0.596244
Epoch 211
Validation auc = 0.602347
Epoch 212
Validation auc = 0.609390
Epoch 213
Validation auc = 0.608920
Epoch 214
Loss = 4.3730e-01, PNorm = 2.0061, GNorm = 9.4809, lr_0 = 7.0147e-04
Validation auc = 0.609390
Epoch 215
Validation auc = 0.602347
Epoch 216
Validation auc = 0.595305
Epoch 217
Validation auc = 0.603756
Epoch 218
Validation auc = 0.608451
Epoch 219
Loss = 5.0131e-01, PNorm = 2.0195, GNorm = 6.3328, lr_0 = 6.9548e-04
Validation auc = 0.614085
Epoch 220
Validation auc = 0.610329
Epoch 221
Validation auc = 0.607981
Epoch 222
Validation auc = 0.598122
Epoch 223
Validation auc = 0.601878
Epoch 224
Loss = 4.9599e-01, PNorm = 2.0340, GNorm = 10.1612, lr_0 = 6.8953e-04
Validation auc = 0.608451
Epoch 225
Validation auc = 0.609390
Epoch 226
Validation auc = 0.612676
Epoch 227
Validation auc = 0.620188
Epoch 228
Validation auc = 0.616901
Epoch 229
Loss = 4.8895e-01, PNorm = 2.0501, GNorm = 7.4990, lr_0 = 6.8364e-04
Validation auc = 0.611268
Epoch 230
Validation auc = 0.609859
Epoch 231
Validation auc = 0.614085
Epoch 232
Validation auc = 0.617371
Epoch 233
Validation auc = 0.611737
Epoch 234
Loss = 4.3480e-01, PNorm = 2.0667, GNorm = 1.7649, lr_0 = 6.7779e-04
Validation auc = 0.608920
Epoch 235
Validation auc = 0.610798
Epoch 236
Validation auc = 0.617840
Epoch 237
Validation auc = 0.616901
Epoch 238
Validation auc = 0.611737
Epoch 239
Loss = 4.6932e-01, PNorm = 2.0801, GNorm = 4.9109, lr_0 = 6.7200e-04
Validation auc = 0.609390
Epoch 240
Validation auc = 0.594836
Epoch 241
Validation auc = 0.597183
Epoch 242
Validation auc = 0.608920
Epoch 243
Validation auc = 0.614085
Epoch 244
Loss = 4.8379e-01, PNorm = 2.0942, GNorm = 5.0739, lr_0 = 6.6625e-04
Validation auc = 0.610329
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.596244
Epoch 247
Validation auc = 0.599061
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 3.9502e-01, PNorm = 2.1068, GNorm = 4.3765, lr_0 = 6.6056e-04
Validation auc = 0.605634
Epoch 250
Validation auc = 0.605164
Epoch 251
Validation auc = 0.599531
Epoch 252
Validation auc = 0.599531
Epoch 253
Validation auc = 0.594836
Epoch 254
Loss = 4.2526e-01, PNorm = 2.1189, GNorm = 2.6032, lr_0 = 6.5491e-04
Validation auc = 0.593427
Epoch 255
Validation auc = 0.593427
Epoch 256
Validation auc = 0.604695
Epoch 257
Validation auc = 0.611268
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.0833e-01, PNorm = 2.1329, GNorm = 9.8073, lr_0 = 6.4931e-04
Validation auc = 0.605634
Epoch 260
Validation auc = 0.591549
Epoch 261
Validation auc = 0.590141
Epoch 262
Validation auc = 0.604225
Epoch 263
Validation auc = 0.616901
Epoch 264
Loss = 4.9696e-01, PNorm = 2.1477, GNorm = 8.2781, lr_0 = 6.4376e-04
Validation auc = 0.620188
Epoch 265
Validation auc = 0.614554
Epoch 266
Validation auc = 0.603286
Epoch 267
Validation auc = 0.576526
Epoch 268
Validation auc = 0.570423
Epoch 269
Loss = 5.3067e-01, PNorm = 2.1649, GNorm = 12.5022, lr_0 = 6.3826e-04
Validation auc = 0.575587
Epoch 270
Validation auc = 0.604695
Epoch 271
Validation auc = 0.614554
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.613146
Epoch 274
Loss = 4.9231e-01, PNorm = 2.1816, GNorm = 1.4992, lr_0 = 6.3280e-04
Validation auc = 0.607512
Epoch 275
Validation auc = 0.609390
Epoch 276
Validation auc = 0.612676
Epoch 277
Validation auc = 0.610798
Epoch 278
Validation auc = 0.602817
Epoch 279
Loss = 4.1795e-01, PNorm = 2.1958, GNorm = 1.8424, lr_0 = 6.2739e-04
Validation auc = 0.598122
Epoch 280
Validation auc = 0.607042
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.609390
Epoch 284
Loss = 4.3583e-01, PNorm = 2.2107, GNorm = 6.9005, lr_0 = 6.2203e-04
Validation auc = 0.600939
Epoch 285
Validation auc = 0.591080
Epoch 286
Validation auc = 0.596244
Epoch 287
Validation auc = 0.608920
Epoch 288
Validation auc = 0.617840
Epoch 289
Loss = 3.9790e-01, PNorm = 2.2255, GNorm = 8.3032, lr_0 = 6.1671e-04
Validation auc = 0.616901
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.600939
Epoch 292
Validation auc = 0.599061
Epoch 293
Validation auc = 0.594836
Epoch 294
Loss = 5.2625e-01, PNorm = 2.2399, GNorm = 4.0020, lr_0 = 6.1144e-04
Validation auc = 0.606573
Epoch 295
Validation auc = 0.612676
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.612207
Epoch 298
Validation auc = 0.602817
Epoch 299
Loss = 4.3941e-01, PNorm = 2.2534, GNorm = 8.1478, lr_0 = 6.0621e-04
Validation auc = 0.588263
Model 0 best validation auc = 0.677934 on epoch 45
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.762191
Ensemble test auc = 0.762191
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.450704
Epoch 1
Validation auc = 0.525352
Epoch 2
Validation auc = 0.599531
Epoch 3
Validation auc = 0.621127
Epoch 4
Loss = 8.4710e-01, PNorm = 1.4295, GNorm = 13.7426, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.626761
Epoch 6
Validation auc = 0.621596
Epoch 7
Validation auc = 0.585446
Epoch 8
Validation auc = 0.543192
Epoch 9
Loss = 8.2284e-01, PNorm = 1.4290, GNorm = 11.4520, lr_0 = 9.9743e-04
Validation auc = 0.523005
Epoch 10
Validation auc = 0.560094
Epoch 11
Validation auc = 0.615023
Epoch 12
Validation auc = 0.631925
Epoch 13
Validation auc = 0.636150
Epoch 14
Loss = 7.2337e-01, PNorm = 1.4305, GNorm = 7.6008, lr_0 = 9.8890e-04
Validation auc = 0.640845
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.605634
Epoch 17
Validation auc = 0.585446
Epoch 18
Validation auc = 0.604225
Epoch 19
Loss = 6.5300e-01, PNorm = 1.4340, GNorm = 8.0546, lr_0 = 9.8045e-04
Validation auc = 0.634272
Epoch 20
Validation auc = 0.648357
Epoch 21
Validation auc = 0.653521
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 6.5971e-01, PNorm = 1.4384, GNorm = 2.2536, lr_0 = 9.7207e-04
Validation auc = 0.648826
Epoch 25
Validation auc = 0.648357
Epoch 26
Validation auc = 0.662441
Epoch 27
Validation auc = 0.661502
Epoch 28
Validation auc = 0.661972
Epoch 29
Loss = 7.3268e-01, PNorm = 1.4451, GNorm = 6.0389, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.668545
Epoch 31
Validation auc = 0.667136
Epoch 32
Validation auc = 0.667136
Epoch 33
Validation auc = 0.665258
Epoch 34
Loss = 6.9687e-01, PNorm = 1.4531, GNorm = 2.9628, lr_0 = 9.5552e-04
Validation auc = 0.665258
Epoch 35
Validation auc = 0.666667
Epoch 36
Validation auc = 0.661033
Epoch 37
Validation auc = 0.653991
Epoch 38
Validation auc = 0.655869
Epoch 39
Loss = 6.6297e-01, PNorm = 1.4617, GNorm = 5.4599, lr_0 = 9.4735e-04
Validation auc = 0.656338
Epoch 40
Validation auc = 0.654460
Epoch 41
Validation auc = 0.654930
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.654930
Epoch 44
Loss = 6.3877e-01, PNorm = 1.4722, GNorm = 8.7271, lr_0 = 9.3925e-04
Validation auc = 0.641315
Epoch 45
Validation auc = 0.646948
Epoch 46
Validation auc = 0.651643
Epoch 47
Validation auc = 0.653052
Epoch 48
Validation auc = 0.652582
Epoch 49
Loss = 6.0133e-01, PNorm = 1.4849, GNorm = 7.8189, lr_0 = 9.3122e-04
Validation auc = 0.640845
Epoch 50
Validation auc = 0.645070
Epoch 51
Validation auc = 0.649765
Epoch 52
Validation auc = 0.652113
Epoch 53
Validation auc = 0.651174
Epoch 54
Loss = 6.6226e-01, PNorm = 1.4993, GNorm = 9.0234, lr_0 = 9.2326e-04
Validation auc = 0.648357
Epoch 55
Validation auc = 0.637559
Epoch 56
Validation auc = 0.637089
Epoch 57
Validation auc = 0.643192
Epoch 58
Validation auc = 0.645070
Epoch 59
Loss = 5.8122e-01, PNorm = 1.5143, GNorm = 3.6703, lr_0 = 9.1537e-04
Validation auc = 0.642254
Epoch 60
Validation auc = 0.640845
Epoch 61
Validation auc = 0.638967
Epoch 62
Validation auc = 0.636620
Epoch 63
Validation auc = 0.635681
Epoch 64
Loss = 5.7842e-01, PNorm = 1.5301, GNorm = 5.0440, lr_0 = 9.0754e-04
Validation auc = 0.638028
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.633803
Epoch 67
Validation auc = 0.630986
Epoch 68
Validation auc = 0.638028
Epoch 69
Loss = 5.9457e-01, PNorm = 1.5460, GNorm = 2.5816, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.650235
Epoch 71
Validation auc = 0.649296
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.2758e-01, PNorm = 1.5606, GNorm = 6.0230, lr_0 = 8.9209e-04
Validation auc = 0.644601
Epoch 75
Validation auc = 0.646479
Epoch 76
Validation auc = 0.646009
Epoch 77
Validation auc = 0.646479
Epoch 78
Validation auc = 0.646479
Epoch 79
Loss = 6.7367e-01, PNorm = 1.5764, GNorm = 9.1788, lr_0 = 8.8447e-04
Validation auc = 0.638967
Epoch 80
Validation auc = 0.635681
Epoch 81
Validation auc = 0.637089
Epoch 82
Validation auc = 0.640376
Epoch 83
Validation auc = 0.641784
Epoch 84
Loss = 5.8561e-01, PNorm = 1.5953, GNorm = 6.3650, lr_0 = 8.7691e-04
Validation auc = 0.635211
Epoch 85
Validation auc = 0.611737
Epoch 86
Validation auc = 0.605164
Epoch 87
Validation auc = 0.636150
Epoch 88
Validation auc = 0.641784
Epoch 89
Loss = 6.0589e-01, PNorm = 1.6130, GNorm = 6.9987, lr_0 = 8.6941e-04
Validation auc = 0.639906
Epoch 90
Validation auc = 0.635211
Epoch 91
Validation auc = 0.626761
Epoch 92
Validation auc = 0.614554
Epoch 93
Validation auc = 0.634272
Epoch 94
Loss = 5.1935e-01, PNorm = 1.6291, GNorm = 1.6508, lr_0 = 8.6198e-04
Validation auc = 0.638498
Epoch 95
Validation auc = 0.643192
Epoch 96
Validation auc = 0.640845
Epoch 97
Validation auc = 0.638967
Epoch 98
Validation auc = 0.636150
Epoch 99
Loss = 5.7001e-01, PNorm = 1.6446, GNorm = 6.0374, lr_0 = 8.5461e-04
Validation auc = 0.635681
Epoch 100
Validation auc = 0.641784
Epoch 101
Validation auc = 0.646009
Epoch 102
Validation auc = 0.649296
Epoch 103
Validation auc = 0.649296
Epoch 104
Loss = 5.6323e-01, PNorm = 1.6598, GNorm = 6.5268, lr_0 = 8.4730e-04
Validation auc = 0.643192
Epoch 105
Validation auc = 0.640845
Epoch 106
Validation auc = 0.634742
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.642254
Epoch 109
Loss = 5.5461e-01, PNorm = 1.6747, GNorm = 8.4647, lr_0 = 8.4006e-04
Validation auc = 0.648826
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.643662
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 5.8291e-01, PNorm = 1.6887, GNorm = 4.8741, lr_0 = 8.3288e-04
Validation auc = 0.640845
Epoch 115
Validation auc = 0.648826
Epoch 116
Validation auc = 0.650704
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.650235
Epoch 119
Loss = 5.4754e-01, PNorm = 1.7024, GNorm = 2.4739, lr_0 = 8.2576e-04
Validation auc = 0.645070
Epoch 120
Validation auc = 0.632394
Epoch 121
Validation auc = 0.644601
Epoch 122
Validation auc = 0.649296
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 5.3924e-01, PNorm = 1.7154, GNorm = 6.0673, lr_0 = 8.1870e-04
Validation auc = 0.650704
Epoch 125
Validation auc = 0.648826
Epoch 126
Validation auc = 0.643192
Epoch 127
Validation auc = 0.640845
Epoch 128
Validation auc = 0.636620
Epoch 129
Loss = 5.3519e-01, PNorm = 1.7277, GNorm = 3.3310, lr_0 = 8.1170e-04
Validation auc = 0.636150
Epoch 130
Validation auc = 0.634742
Epoch 131
Validation auc = 0.636150
Epoch 132
Validation auc = 0.632394
Epoch 133
Validation auc = 0.627700
Epoch 134
Loss = 5.1375e-01, PNorm = 1.7407, GNorm = 4.8020, lr_0 = 8.0476e-04
Validation auc = 0.624413
Epoch 135
Validation auc = 0.628638
Epoch 136
Validation auc = 0.630047
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.633333
Epoch 139
Loss = 4.5997e-01, PNorm = 1.7548, GNorm = 4.4147, lr_0 = 7.9788e-04
Validation auc = 0.635681
Epoch 140
Validation auc = 0.634272
Epoch 141
Validation auc = 0.630516
Epoch 142
Validation auc = 0.634272
Epoch 143
Validation auc = 0.633803
Epoch 144
Loss = 5.7166e-01, PNorm = 1.7713, GNorm = 4.0431, lr_0 = 7.9106e-04
Validation auc = 0.633333
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.646948
Epoch 148
Validation auc = 0.646479
Epoch 149
Loss = 5.2878e-01, PNorm = 1.7891, GNorm = 1.8244, lr_0 = 7.8430e-04
Validation auc = 0.639437
Epoch 150
Validation auc = 0.633803
Epoch 151
Validation auc = 0.615493
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 4.9710e-01, PNorm = 1.8063, GNorm = 2.1916, lr_0 = 7.7759e-04
Validation auc = 0.635681
Epoch 155
Validation auc = 0.639906
Epoch 156
Validation auc = 0.634742
Epoch 157
Validation auc = 0.625352
Epoch 158
Validation auc = 0.606573
Epoch 159
Loss = 5.9028e-01, PNorm = 1.8217, GNorm = 4.2655, lr_0 = 7.7095e-04
Validation auc = 0.600000
Epoch 160
Validation auc = 0.609390
Epoch 161
Validation auc = 0.618310
Epoch 162
Validation auc = 0.616901
Epoch 163
Validation auc = 0.608451
Epoch 164
Loss = 4.5253e-01, PNorm = 1.8382, GNorm = 3.3048, lr_0 = 7.6436e-04
Validation auc = 0.602817
Epoch 165
Validation auc = 0.608451
Epoch 166
Validation auc = 0.614085
Epoch 167
Validation auc = 0.617840
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 5.5108e-01, PNorm = 1.8592, GNorm = 12.2340, lr_0 = 7.5782e-04
Validation auc = 0.620657
Epoch 170
Validation auc = 0.622066
Epoch 171
Validation auc = 0.630047
Epoch 172
Validation auc = 0.627230
Epoch 173
Validation auc = 0.631455
Epoch 174
Loss = 4.7806e-01, PNorm = 1.8770, GNorm = 2.6143, lr_0 = 7.5134e-04
Validation auc = 0.630986
Epoch 175
Validation auc = 0.636150
Epoch 176
Validation auc = 0.637559
Epoch 177
Validation auc = 0.638967
Epoch 178
Validation auc = 0.636620
Epoch 179
Loss = 5.6479e-01, PNorm = 1.8914, GNorm = 2.3952, lr_0 = 7.4492e-04
Validation auc = 0.632864
Epoch 180
Validation auc = 0.631455
Epoch 181
Validation auc = 0.632864
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.627700
Epoch 184
Loss = 5.3088e-01, PNorm = 1.9049, GNorm = 10.3246, lr_0 = 7.3855e-04
Validation auc = 0.617371
Epoch 185
Validation auc = 0.623474
Epoch 186
Validation auc = 0.624883
Epoch 187
Validation auc = 0.626761
Epoch 188
Validation auc = 0.628169
Epoch 189
Loss = 5.1468e-01, PNorm = 1.9187, GNorm = 4.5569, lr_0 = 7.3224e-04
Validation auc = 0.626761
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.621596
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.619249
Epoch 194
Loss = 4.5877e-01, PNorm = 1.9357, GNorm = 8.8093, lr_0 = 7.2598e-04
Validation auc = 0.624413
Epoch 195
Validation auc = 0.627230
Epoch 196
Validation auc = 0.628638
Epoch 197
Validation auc = 0.627700
Epoch 198
Validation auc = 0.627700
Epoch 199
Loss = 4.9024e-01, PNorm = 1.9524, GNorm = 3.2874, lr_0 = 7.1977e-04
Validation auc = 0.625352
Epoch 200
Validation auc = 0.619718
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.622066
Epoch 203
Validation auc = 0.622535
Epoch 204
Loss = 5.0233e-01, PNorm = 1.9663, GNorm = 2.1338, lr_0 = 7.1362e-04
Validation auc = 0.625352
Epoch 205
Validation auc = 0.623944
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.623944
Epoch 208
Validation auc = 0.623005
Epoch 209
Loss = 4.5390e-01, PNorm = 1.9814, GNorm = 2.1724, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.615962
Epoch 211
Validation auc = 0.613615
Epoch 212
Validation auc = 0.614554
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 4.4809e-01, PNorm = 1.9982, GNorm = 1.5469, lr_0 = 7.0147e-04
Validation auc = 0.622066
Epoch 215
Validation auc = 0.623944
Epoch 216
Validation auc = 0.616901
Epoch 217
Validation auc = 0.613615
Epoch 218
Validation auc = 0.609390
Epoch 219
Loss = 5.3142e-01, PNorm = 2.0131, GNorm = 5.6431, lr_0 = 6.9548e-04
Validation auc = 0.610329
Epoch 220
Validation auc = 0.615962
Epoch 221
Validation auc = 0.615023
Epoch 222
Validation auc = 0.614085
Epoch 223
Validation auc = 0.614085
Epoch 224
Loss = 4.7483e-01, PNorm = 2.0300, GNorm = 3.2533, lr_0 = 6.8953e-04
Validation auc = 0.612207
Epoch 225
Validation auc = 0.607981
Epoch 226
Validation auc = 0.608451
Epoch 227
Validation auc = 0.609390
Epoch 228
Validation auc = 0.613146
Epoch 229
Loss = 4.3402e-01, PNorm = 2.0474, GNorm = 2.1377, lr_0 = 6.8364e-04
Validation auc = 0.615023
Epoch 230
Validation auc = 0.618779
Epoch 231
Validation auc = 0.621127
Epoch 232
Validation auc = 0.622066
Epoch 233
Validation auc = 0.621127
Epoch 234
Loss = 4.2183e-01, PNorm = 2.0639, GNorm = 7.6159, lr_0 = 6.7779e-04
Validation auc = 0.620188
Epoch 235
Validation auc = 0.619249
Epoch 236
Validation auc = 0.619249
Epoch 237
Validation auc = 0.612676
Epoch 238
Validation auc = 0.609859
Epoch 239
Loss = 5.6784e-01, PNorm = 2.0787, GNorm = 7.6580, lr_0 = 6.7200e-04
Validation auc = 0.612207
Epoch 240
Validation auc = 0.612676
Epoch 241
Validation auc = 0.619718
Epoch 242
Validation auc = 0.617840
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.4054e-01, PNorm = 2.0927, GNorm = 3.8333, lr_0 = 6.6625e-04
Validation auc = 0.608920
Epoch 245
Validation auc = 0.606573
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.612676
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 5.0326e-01, PNorm = 2.1080, GNorm = 2.0146, lr_0 = 6.6056e-04
Validation auc = 0.614554
Epoch 250
Validation auc = 0.610798
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.601408
Epoch 253
Validation auc = 0.597183
Epoch 254
Loss = 4.1591e-01, PNorm = 2.1213, GNorm = 2.6205, lr_0 = 6.5491e-04
Validation auc = 0.589671
Epoch 255
Validation auc = 0.597653
Epoch 256
Validation auc = 0.603286
Epoch 257
Validation auc = 0.607512
Epoch 258
Validation auc = 0.617840
Epoch 259
Loss = 4.3119e-01, PNorm = 2.1354, GNorm = 4.3984, lr_0 = 6.4931e-04
Validation auc = 0.619718
Epoch 260
Validation auc = 0.613146
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.607981
Epoch 264
Loss = 4.3993e-01, PNorm = 2.1474, GNorm = 1.9223, lr_0 = 6.4376e-04
Validation auc = 0.606573
Epoch 265
Validation auc = 0.600000
Epoch 266
Validation auc = 0.602347
Epoch 267
Validation auc = 0.608920
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.8066e-01, PNorm = 2.1608, GNorm = 6.3692, lr_0 = 6.3826e-04
Validation auc = 0.609390
Epoch 270
Validation auc = 0.615493
Epoch 271
Validation auc = 0.615023
Epoch 272
Validation auc = 0.618779
Epoch 273
Validation auc = 0.620188
Epoch 274
Loss = 4.3400e-01, PNorm = 2.1760, GNorm = 5.3962, lr_0 = 6.3280e-04
Validation auc = 0.614554
Epoch 275
Validation auc = 0.619718
Epoch 276
Validation auc = 0.616901
Epoch 277
Validation auc = 0.614085
Epoch 278
Validation auc = 0.617371
Epoch 279
Loss = 4.8308e-01, PNorm = 2.1904, GNorm = 3.1206, lr_0 = 6.2739e-04
Validation auc = 0.620188
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.615023
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.614085
Epoch 284
Loss = 4.7580e-01, PNorm = 2.2055, GNorm = 2.0085, lr_0 = 6.2203e-04
Validation auc = 0.614554
Epoch 285
Validation auc = 0.615023
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.620657
Epoch 289
Loss = 4.4567e-01, PNorm = 2.2195, GNorm = 2.2178, lr_0 = 6.1671e-04
Validation auc = 0.621596
Epoch 290
Validation auc = 0.617840
Epoch 291
Validation auc = 0.617840
Epoch 292
Validation auc = 0.614554
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.5586e-01, PNorm = 2.2314, GNorm = 2.4492, lr_0 = 6.1144e-04
Validation auc = 0.610329
Epoch 295
Validation auc = 0.610798
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620657
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 4.3471e-01, PNorm = 2.2434, GNorm = 5.1998, lr_0 = 6.0621e-04
Validation auc = 0.617840
Model 0 best validation auc = 0.668545 on epoch 30
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738110
Ensemble test auc = 0.738110
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.524883
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.617840
Epoch 4
Loss = 8.6318e-01, PNorm = 1.4290, GNorm = 11.5052, lr_0 = 6.5000e-04
Validation auc = 0.623474
Epoch 5
Validation auc = 0.621596
Epoch 6
Validation auc = 0.609390
Epoch 7
Validation auc = 0.589202
Epoch 8
Validation auc = 0.571831
Epoch 9
Loss = 8.6585e-01, PNorm = 1.4285, GNorm = 9.8777, lr_0 = 9.9743e-04
Validation auc = 0.599531
Epoch 10
Validation auc = 0.619249
Epoch 11
Validation auc = 0.620188
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.0510e-01, PNorm = 1.4300, GNorm = 1.9811, lr_0 = 9.8890e-04
Validation auc = 0.634742
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.632864
Epoch 17
Validation auc = 0.637089
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 6.9968e-01, PNorm = 1.4330, GNorm = 7.7696, lr_0 = 9.8045e-04
Validation auc = 0.653052
Epoch 20
Validation auc = 0.662911
Epoch 21
Validation auc = 0.666667
Epoch 22
Validation auc = 0.664319
Epoch 23
Validation auc = 0.661972
Epoch 24
Loss = 6.8996e-01, PNorm = 1.4356, GNorm = 9.5442, lr_0 = 9.7207e-04
Validation auc = 0.657746
Epoch 25
Validation auc = 0.653991
Epoch 26
Validation auc = 0.657277
Epoch 27
Validation auc = 0.654930
Epoch 28
Validation auc = 0.656808
Epoch 29
Loss = 7.5007e-01, PNorm = 1.4395, GNorm = 4.3817, lr_0 = 9.6376e-04
Validation auc = 0.655869
Epoch 30
Validation auc = 0.655869
Epoch 31
Validation auc = 0.660563
Epoch 32
Validation auc = 0.662441
Epoch 33
Validation auc = 0.666197
Epoch 34
Loss = 6.4013e-01, PNorm = 1.4456, GNorm = 3.5040, lr_0 = 9.5552e-04
Validation auc = 0.667606
Epoch 35
Validation auc = 0.670423
Epoch 36
Validation auc = 0.670423
Epoch 37
Validation auc = 0.661033
Epoch 38
Validation auc = 0.668545
Epoch 39
Loss = 6.4696e-01, PNorm = 1.4546, GNorm = 2.9987, lr_0 = 9.4735e-04
Validation auc = 0.661502
Epoch 40
Validation auc = 0.661033
Epoch 41
Validation auc = 0.661033
Epoch 42
Validation auc = 0.654930
Epoch 43
Validation auc = 0.646948
Epoch 44
Loss = 6.2644e-01, PNorm = 1.4666, GNorm = 8.7540, lr_0 = 9.3925e-04
Validation auc = 0.655399
Epoch 45
Validation auc = 0.656338
Epoch 46
Validation auc = 0.655869
Epoch 47
Validation auc = 0.655869
Epoch 48
Validation auc = 0.648826
Epoch 49
Loss = 7.1044e-01, PNorm = 1.4797, GNorm = 5.4734, lr_0 = 9.3122e-04
Validation auc = 0.639906
Epoch 50
Validation auc = 0.644131
Epoch 51
Validation auc = 0.646009
Epoch 52
Validation auc = 0.645540
Epoch 53
Validation auc = 0.641315
Epoch 54
Loss = 5.8539e-01, PNorm = 1.4927, GNorm = 3.0952, lr_0 = 9.2326e-04
Validation auc = 0.638028
Epoch 55
Validation auc = 0.640845
Epoch 56
Validation auc = 0.643662
Epoch 57
Validation auc = 0.642254
Epoch 58
Validation auc = 0.638967
Epoch 59
Loss = 6.2420e-01, PNorm = 1.5062, GNorm = 3.3270, lr_0 = 9.1537e-04
Validation auc = 0.639437
Epoch 60
Validation auc = 0.631925
Epoch 61
Validation auc = 0.635211
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.645070
Epoch 64
Loss = 6.0163e-01, PNorm = 1.5203, GNorm = 14.5160, lr_0 = 9.0754e-04
Validation auc = 0.646009
Epoch 65
Validation auc = 0.641784
Epoch 66
Validation auc = 0.635211
Epoch 67
Validation auc = 0.622535
Epoch 68
Validation auc = 0.630986
Epoch 69
Loss = 5.9873e-01, PNorm = 1.5346, GNorm = 2.3713, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.644131
Epoch 71
Validation auc = 0.647418
Epoch 72
Validation auc = 0.638028
Epoch 73
Validation auc = 0.631925
Epoch 74
Loss = 5.5865e-01, PNorm = 1.5497, GNorm = 9.5492, lr_0 = 8.9209e-04
Validation auc = 0.627230
Epoch 75
Validation auc = 0.632864
Epoch 76
Validation auc = 0.634742
Epoch 77
Validation auc = 0.633333
Epoch 78
Validation auc = 0.634272
Epoch 79
Loss = 6.0174e-01, PNorm = 1.5641, GNorm = 6.0934, lr_0 = 8.8447e-04
Validation auc = 0.641315
Epoch 80
Validation auc = 0.644131
Epoch 81
Validation auc = 0.643662
Epoch 82
Validation auc = 0.647887
Epoch 83
Validation auc = 0.648357
Epoch 84
Loss = 5.5579e-01, PNorm = 1.5788, GNorm = 5.1148, lr_0 = 8.7691e-04
Validation auc = 0.647887
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.646479
Epoch 87
Validation auc = 0.646009
Epoch 88
Validation auc = 0.651174
Epoch 89
Loss = 5.4657e-01, PNorm = 1.5955, GNorm = 2.1687, lr_0 = 8.6941e-04
Validation auc = 0.651174
Epoch 90
Validation auc = 0.648826
Epoch 91
Validation auc = 0.648357
Epoch 92
Validation auc = 0.651174
Epoch 93
Validation auc = 0.653052
Epoch 94
Loss = 5.3468e-01, PNorm = 1.6126, GNorm = 4.8505, lr_0 = 8.6198e-04
Validation auc = 0.650235
Epoch 95
Validation auc = 0.648357
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.640376
Epoch 98
Validation auc = 0.635681
Epoch 99
Loss = 6.0789e-01, PNorm = 1.6298, GNorm = 3.1889, lr_0 = 8.5461e-04
Validation auc = 0.636150
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.632394
Epoch 102
Validation auc = 0.632394
Epoch 103
Validation auc = 0.630047
Epoch 104
Loss = 5.0536e-01, PNorm = 1.6482, GNorm = 4.5806, lr_0 = 8.4730e-04
Validation auc = 0.627230
Epoch 105
Validation auc = 0.626291
Epoch 106
Validation auc = 0.620188
Epoch 107
Validation auc = 0.634742
Epoch 108
Validation auc = 0.644131
Epoch 109
Loss = 6.0005e-01, PNorm = 1.6696, GNorm = 5.9993, lr_0 = 8.4006e-04
Validation auc = 0.646479
Epoch 110
Validation auc = 0.647887
Epoch 111
Validation auc = 0.642254
Epoch 112
Validation auc = 0.642254
Epoch 113
Validation auc = 0.646948
Epoch 114
Loss = 6.5591e-01, PNorm = 1.6873, GNorm = 4.3170, lr_0 = 8.3288e-04
Validation auc = 0.650704
Epoch 115
Validation auc = 0.646479
Epoch 116
Validation auc = 0.645540
Epoch 117
Validation auc = 0.640845
Epoch 118
Validation auc = 0.636620
Epoch 119
Loss = 5.2635e-01, PNorm = 1.7041, GNorm = 2.9919, lr_0 = 8.2576e-04
Validation auc = 0.630986
Epoch 120
Validation auc = 0.626761
Epoch 121
Validation auc = 0.624883
Epoch 122
Validation auc = 0.624883
Epoch 123
Validation auc = 0.623944
Epoch 124
Loss = 5.6351e-01, PNorm = 1.7222, GNorm = 9.4206, lr_0 = 8.1870e-04
Validation auc = 0.622535
Epoch 125
Validation auc = 0.622535
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.626761
Epoch 128
Validation auc = 0.629577
Epoch 129
Loss = 4.9527e-01, PNorm = 1.7417, GNorm = 2.2000, lr_0 = 8.1170e-04
Validation auc = 0.630516
Epoch 130
Validation auc = 0.632864
Epoch 131
Validation auc = 0.632394
Epoch 132
Validation auc = 0.633333
Epoch 133
Validation auc = 0.641784
Epoch 134
Loss = 5.1079e-01, PNorm = 1.7601, GNorm = 3.1165, lr_0 = 8.0476e-04
Validation auc = 0.643192
Epoch 135
Validation auc = 0.637559
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.641315
Epoch 138
Validation auc = 0.643662
Epoch 139
Loss = 4.3670e-01, PNorm = 1.7759, GNorm = 4.6071, lr_0 = 7.9788e-04
Validation auc = 0.643662
Epoch 140
Validation auc = 0.641784
Epoch 141
Validation auc = 0.636620
Epoch 142
Validation auc = 0.631925
Epoch 143
Validation auc = 0.631925
Epoch 144
Loss = 5.7483e-01, PNorm = 1.7948, GNorm = 11.8829, lr_0 = 7.9106e-04
Validation auc = 0.634272
Epoch 145
Validation auc = 0.638498
Epoch 146
Validation auc = 0.638498
Epoch 147
Validation auc = 0.632394
Epoch 148
Validation auc = 0.627700
Epoch 149
Loss = 5.2408e-01, PNorm = 1.8128, GNorm = 4.8982, lr_0 = 7.8430e-04
Validation auc = 0.624413
Epoch 150
Validation auc = 0.623474
Epoch 151
Validation auc = 0.627700
Epoch 152
Validation auc = 0.632394
Epoch 153
Validation auc = 0.635681
Epoch 154
Loss = 5.6022e-01, PNorm = 1.8290, GNorm = 9.4819, lr_0 = 7.7759e-04
Validation auc = 0.630986
Epoch 155
Validation auc = 0.624883
Epoch 156
Validation auc = 0.616432
Epoch 157
Validation auc = 0.609859
Epoch 158
Validation auc = 0.609390
Epoch 159
Loss = 5.1217e-01, PNorm = 1.8448, GNorm = 11.2026, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.629577
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.626291
Epoch 163
Validation auc = 0.610798
Epoch 164
Loss = 4.9418e-01, PNorm = 1.8604, GNorm = 2.7416, lr_0 = 7.6436e-04
Validation auc = 0.597183
Epoch 165
Validation auc = 0.610798
Epoch 166
Validation auc = 0.623005
Epoch 167
Validation auc = 0.629577
Epoch 168
Validation auc = 0.629108
Epoch 169
Loss = 4.9976e-01, PNorm = 1.8779, GNorm = 6.3661, lr_0 = 7.5782e-04
Validation auc = 0.627230
Epoch 170
Validation auc = 0.616901
Epoch 171
Validation auc = 0.614085
Epoch 172
Validation auc = 0.616432
Epoch 173
Validation auc = 0.625352
Epoch 174
Loss = 4.9296e-01, PNorm = 1.8951, GNorm = 2.5709, lr_0 = 7.5134e-04
Validation auc = 0.627700
Epoch 175
Validation auc = 0.629577
Epoch 176
Validation auc = 0.625822
Epoch 177
Validation auc = 0.620657
Epoch 178
Validation auc = 0.605634
Epoch 179
Loss = 5.0877e-01, PNorm = 1.9112, GNorm = 7.1866, lr_0 = 7.4492e-04
Validation auc = 0.600939
Epoch 180
Validation auc = 0.598592
Epoch 181
Validation auc = 0.607512
Epoch 182
Validation auc = 0.611737
Epoch 183
Validation auc = 0.610329
Epoch 184
Loss = 4.1385e-01, PNorm = 1.9291, GNorm = 5.4554, lr_0 = 7.3855e-04
Validation auc = 0.607981
Epoch 185
Validation auc = 0.612676
Epoch 186
Validation auc = 0.613615
Epoch 187
Validation auc = 0.609859
Epoch 188
Validation auc = 0.604225
Epoch 189
Loss = 4.9745e-01, PNorm = 1.9470, GNorm = 2.0306, lr_0 = 7.3224e-04
Validation auc = 0.600939
Epoch 190
Validation auc = 0.602817
Epoch 191
Validation auc = 0.607512
Epoch 192
Validation auc = 0.612207
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 4.5185e-01, PNorm = 1.9618, GNorm = 3.2135, lr_0 = 7.2598e-04
Validation auc = 0.599531
Epoch 195
Validation auc = 0.598122
Epoch 196
Validation auc = 0.598122
Epoch 197
Validation auc = 0.605164
Epoch 198
Validation auc = 0.607042
Epoch 199
Loss = 4.6961e-01, PNorm = 1.9765, GNorm = 2.8808, lr_0 = 7.1977e-04
Validation auc = 0.609859
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.604695
Epoch 202
Validation auc = 0.599531
Epoch 203
Validation auc = 0.596714
Epoch 204
Loss = 5.2195e-01, PNorm = 1.9933, GNorm = 8.6064, lr_0 = 7.1362e-04
Validation auc = 0.601408
Epoch 205
Validation auc = 0.614085
Epoch 206
Validation auc = 0.624883
Epoch 207
Validation auc = 0.614554
Epoch 208
Validation auc = 0.603756
Epoch 209
Loss = 4.8885e-01, PNorm = 2.0119, GNorm = 6.4805, lr_0 = 7.0752e-04
Validation auc = 0.612676
Epoch 210
Validation auc = 0.622535
Epoch 211
Validation auc = 0.629108
Epoch 212
Validation auc = 0.628638
Epoch 213
Validation auc = 0.621127
Epoch 214
Loss = 4.4661e-01, PNorm = 2.0290, GNorm = 11.0147, lr_0 = 7.0147e-04
Validation auc = 0.617840
Epoch 215
Validation auc = 0.624883
Epoch 216
Validation auc = 0.626291
Epoch 217
Validation auc = 0.628638
Epoch 218
Validation auc = 0.622066
Epoch 219
Loss = 5.1018e-01, PNorm = 2.0425, GNorm = 3.1420, lr_0 = 6.9548e-04
Validation auc = 0.619718
Epoch 220
Validation auc = 0.615493
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.607042
Epoch 223
Validation auc = 0.595305
Epoch 224
Loss = 4.4430e-01, PNorm = 2.0552, GNorm = 2.7277, lr_0 = 6.8953e-04
Validation auc = 0.592488
Epoch 225
Validation auc = 0.605164
Epoch 226
Validation auc = 0.612207
Epoch 227
Validation auc = 0.614554
Epoch 228
Validation auc = 0.611268
Epoch 229
Loss = 4.9773e-01, PNorm = 2.0697, GNorm = 2.0432, lr_0 = 6.8364e-04
Validation auc = 0.599531
Epoch 230
Validation auc = 0.600939
Epoch 231
Validation auc = 0.601408
Epoch 232
Validation auc = 0.612207
Epoch 233
Validation auc = 0.613615
Epoch 234
Loss = 4.6699e-01, PNorm = 2.0851, GNorm = 1.4752, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.613615
Epoch 236
Validation auc = 0.614085
Epoch 237
Validation auc = 0.608451
Epoch 238
Validation auc = 0.605634
Epoch 239
Loss = 5.4408e-01, PNorm = 2.0997, GNorm = 3.3159, lr_0 = 6.7200e-04
Validation auc = 0.611268
Epoch 240
Validation auc = 0.607042
Epoch 241
Validation auc = 0.606573
Epoch 242
Validation auc = 0.615023
Epoch 243
Validation auc = 0.620657
Epoch 244
Loss = 4.4247e-01, PNorm = 2.1160, GNorm = 13.6597, lr_0 = 6.6625e-04
Validation auc = 0.616432
Epoch 245
Validation auc = 0.606103
Epoch 246
Validation auc = 0.600469
Epoch 247
Validation auc = 0.604695
Epoch 248
Validation auc = 0.615493
Epoch 249
Loss = 4.7533e-01, PNorm = 2.1320, GNorm = 5.6038, lr_0 = 6.6056e-04
Validation auc = 0.620188
Epoch 250
Validation auc = 0.615962
Epoch 251
Validation auc = 0.614554
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.607512
Epoch 254
Loss = 4.4271e-01, PNorm = 2.1467, GNorm = 2.5928, lr_0 = 6.5491e-04
Validation auc = 0.607042
Epoch 255
Validation auc = 0.605164
Epoch 256
Validation auc = 0.618779
Epoch 257
Validation auc = 0.623474
Epoch 258
Validation auc = 0.625822
Epoch 259
Loss = 5.2760e-01, PNorm = 2.1613, GNorm = 5.2727, lr_0 = 6.4931e-04
Validation auc = 0.622066
Epoch 260
Validation auc = 0.611737
Epoch 261
Validation auc = 0.607512
Epoch 262
Validation auc = 0.615023
Epoch 263
Validation auc = 0.623474
Epoch 264
Loss = 4.3331e-01, PNorm = 2.1758, GNorm = 9.7226, lr_0 = 6.4376e-04
Validation auc = 0.623474
Epoch 265
Validation auc = 0.620657
Epoch 266
Validation auc = 0.610329
Epoch 267
Validation auc = 0.600469
Epoch 268
Validation auc = 0.599061
Epoch 269
Loss = 5.2058e-01, PNorm = 2.1910, GNorm = 10.6564, lr_0 = 6.3826e-04
Validation auc = 0.606573
Epoch 270
Validation auc = 0.620657
Epoch 271
Validation auc = 0.620188
Epoch 272
Validation auc = 0.614085
Epoch 273
Validation auc = 0.602817
Epoch 274
Loss = 4.5452e-01, PNorm = 2.2066, GNorm = 1.5941, lr_0 = 6.3280e-04
Validation auc = 0.593427
Epoch 275
Validation auc = 0.586854
Epoch 276
Validation auc = 0.585446
Epoch 277
Validation auc = 0.594836
Epoch 278
Validation auc = 0.607042
Epoch 279
Loss = 4.8425e-01, PNorm = 2.2229, GNorm = 8.9992, lr_0 = 6.2739e-04
Validation auc = 0.620657
Epoch 280
Validation auc = 0.622066
Epoch 281
Validation auc = 0.621127
Epoch 282
Validation auc = 0.611268
Epoch 283
Validation auc = 0.596714
Epoch 284
Loss = 4.4302e-01, PNorm = 2.2384, GNorm = 6.8449, lr_0 = 6.2203e-04
Validation auc = 0.586385
Epoch 285
Validation auc = 0.598122
Epoch 286
Validation auc = 0.616432
Epoch 287
Validation auc = 0.623474
Epoch 288
Validation auc = 0.624413
Epoch 289
Loss = 4.8180e-01, PNorm = 2.2525, GNorm = 7.4143, lr_0 = 6.1671e-04
Validation auc = 0.615962
Epoch 290
Validation auc = 0.596244
Epoch 291
Validation auc = 0.591080
Epoch 292
Validation auc = 0.595775
Epoch 293
Validation auc = 0.601408
Epoch 294
Loss = 4.1653e-01, PNorm = 2.2670, GNorm = 1.4675, lr_0 = 6.1144e-04
Validation auc = 0.607512
Epoch 295
Validation auc = 0.613146
Epoch 296
Validation auc = 0.608451
Epoch 297
Validation auc = 0.600939
Epoch 298
Validation auc = 0.601408
Epoch 299
Loss = 4.3800e-01, PNorm = 2.2816, GNorm = 2.7626, lr_0 = 6.0621e-04
Validation auc = 0.606103
Model 0 best validation auc = 0.670423 on epoch 36
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.749548
Ensemble test auc = 0.749548
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446948
Epoch 1
Validation auc = 0.523944
Epoch 2
Validation auc = 0.602817
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 9.9759e-01, PNorm = 1.4293, GNorm = 17.6126, lr_0 = 6.5000e-04
Validation auc = 0.629108
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.611737
Epoch 7
Validation auc = 0.570423
Epoch 8
Validation auc = 0.520657
Epoch 9
Loss = 8.5303e-01, PNorm = 1.4283, GNorm = 12.4895, lr_0 = 9.9743e-04
Validation auc = 0.524883
Epoch 10
Validation auc = 0.581221
Epoch 11
Validation auc = 0.623005
Epoch 12
Validation auc = 0.635681
Epoch 13
Validation auc = 0.635681
Epoch 14
Loss = 8.7436e-01, PNorm = 1.4307, GNorm = 6.8146, lr_0 = 9.8890e-04
Validation auc = 0.636150
Epoch 15
Validation auc = 0.633333
Epoch 16
Validation auc = 0.612207
Epoch 17
Validation auc = 0.603286
Epoch 18
Validation auc = 0.644131
Epoch 19
Loss = 7.3640e-01, PNorm = 1.4348, GNorm = 7.8716, lr_0 = 9.8045e-04
Validation auc = 0.651643
Epoch 20
Validation auc = 0.654930
Epoch 21
Validation auc = 0.655869
Epoch 22
Validation auc = 0.653052
Epoch 23
Validation auc = 0.646009
Epoch 24
Loss = 7.9360e-01, PNorm = 1.4405, GNorm = 6.8927, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.652113
Epoch 26
Validation auc = 0.661033
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.663850
Epoch 29
Loss = 6.9843e-01, PNorm = 1.4491, GNorm = 10.9315, lr_0 = 9.6376e-04
Validation auc = 0.663850
Epoch 30
Validation auc = 0.663850
Epoch 31
Validation auc = 0.659155
Epoch 32
Validation auc = 0.661502
Epoch 33
Validation auc = 0.665728
Epoch 34
Loss = 6.8215e-01, PNorm = 1.4581, GNorm = 4.8574, lr_0 = 9.5552e-04
Validation auc = 0.666667
Epoch 35
Validation auc = 0.663380
Epoch 36
Validation auc = 0.660563
Epoch 37
Validation auc = 0.658216
Epoch 38
Validation auc = 0.650704
Epoch 39
Loss = 6.4794e-01, PNorm = 1.4676, GNorm = 10.6455, lr_0 = 9.4735e-04
Validation auc = 0.653991
Epoch 40
Validation auc = 0.656808
Epoch 41
Validation auc = 0.657277
Epoch 42
Validation auc = 0.656808
Epoch 43
Validation auc = 0.656808
Epoch 44
Loss = 6.6075e-01, PNorm = 1.4793, GNorm = 8.8856, lr_0 = 9.3925e-04
Validation auc = 0.648826
Epoch 45
Validation auc = 0.649765
Epoch 46
Validation auc = 0.652113
Epoch 47
Validation auc = 0.655399
Epoch 48
Validation auc = 0.651174
Epoch 49
Loss = 7.4303e-01, PNorm = 1.4941, GNorm = 5.3719, lr_0 = 9.3122e-04
Validation auc = 0.646479
Epoch 50
Validation auc = 0.636150
Epoch 51
Validation auc = 0.641784
Epoch 52
Validation auc = 0.646009
Epoch 53
Validation auc = 0.655869
Epoch 54
Loss = 6.2714e-01, PNorm = 1.5111, GNorm = 9.5959, lr_0 = 9.2326e-04
Validation auc = 0.654930
Epoch 55
Validation auc = 0.647418
Epoch 56
Validation auc = 0.639437
Epoch 57
Validation auc = 0.629108
Epoch 58
Validation auc = 0.632864
Epoch 59
Loss = 7.1359e-01, PNorm = 1.5278, GNorm = 2.9346, lr_0 = 9.1537e-04
Validation auc = 0.648826
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.657277
Epoch 62
Validation auc = 0.656808
Epoch 63
Validation auc = 0.653521
Epoch 64
Loss = 6.0086e-01, PNorm = 1.5441, GNorm = 4.4102, lr_0 = 9.0754e-04
Validation auc = 0.651174
Epoch 65
Validation auc = 0.648357
Epoch 66
Validation auc = 0.651643
Epoch 67
Validation auc = 0.654930
Epoch 68
Validation auc = 0.660094
Epoch 69
Loss = 6.6876e-01, PNorm = 1.5609, GNorm = 2.5204, lr_0 = 8.9978e-04
Validation auc = 0.661033
Epoch 70
Validation auc = 0.660563
Epoch 71
Validation auc = 0.662441
Epoch 72
Validation auc = 0.662441
Epoch 73
Validation auc = 0.663380
Epoch 74
Loss = 5.1515e-01, PNorm = 1.5780, GNorm = 2.1335, lr_0 = 8.9209e-04
Validation auc = 0.662911
Epoch 75
Validation auc = 0.663850
Epoch 76
Validation auc = 0.656808
Epoch 77
Validation auc = 0.655399
Epoch 78
Validation auc = 0.656338
Epoch 79
Loss = 5.9187e-01, PNorm = 1.5936, GNorm = 4.6066, lr_0 = 8.8447e-04
Validation auc = 0.657277
Epoch 80
Validation auc = 0.658216
Epoch 81
Validation auc = 0.652113
Epoch 82
Validation auc = 0.655869
Epoch 83
Validation auc = 0.652582
Epoch 84
Loss = 5.8249e-01, PNorm = 1.6086, GNorm = 3.7632, lr_0 = 8.7691e-04
Validation auc = 0.647418
Epoch 85
Validation auc = 0.644601
Epoch 86
Validation auc = 0.644601
Epoch 87
Validation auc = 0.640376
Epoch 88
Validation auc = 0.637559
Epoch 89
Loss = 5.2826e-01, PNorm = 1.6230, GNorm = 6.6616, lr_0 = 8.6941e-04
Validation auc = 0.635681
Epoch 90
Validation auc = 0.642254
Epoch 91
Validation auc = 0.645070
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.642723
Epoch 94
Loss = 5.3551e-01, PNorm = 1.6397, GNorm = 5.6358, lr_0 = 8.6198e-04
Validation auc = 0.634272
Epoch 95
Validation auc = 0.631455
Epoch 96
Validation auc = 0.634272
Epoch 97
Validation auc = 0.642254
Epoch 98
Validation auc = 0.645540
Epoch 99
Loss = 6.3632e-01, PNorm = 1.6574, GNorm = 6.5807, lr_0 = 8.5461e-04
Validation auc = 0.644601
Epoch 100
Validation auc = 0.647887
Epoch 101
Validation auc = 0.649296
Epoch 102
Validation auc = 0.652582
Epoch 103
Validation auc = 0.657277
Epoch 104
Loss = 5.1832e-01, PNorm = 1.6745, GNorm = 6.8564, lr_0 = 8.4730e-04
Validation auc = 0.653991
Epoch 105
Validation auc = 0.658685
Epoch 106
Validation auc = 0.655399
Epoch 107
Validation auc = 0.652113
Epoch 108
Validation auc = 0.648826
Epoch 109
Loss = 6.3488e-01, PNorm = 1.6918, GNorm = 8.3359, lr_0 = 8.4006e-04
Validation auc = 0.644131
Epoch 110
Validation auc = 0.646009
Epoch 111
Validation auc = 0.642723
Epoch 112
Validation auc = 0.643192
Epoch 113
Validation auc = 0.641784
Epoch 114
Loss = 5.9342e-01, PNorm = 1.7088, GNorm = 7.0639, lr_0 = 8.3288e-04
Validation auc = 0.632394
Epoch 115
Validation auc = 0.626291
Epoch 116
Validation auc = 0.631455
Epoch 117
Validation auc = 0.639906
Epoch 118
Validation auc = 0.640376
Epoch 119
Loss = 5.6437e-01, PNorm = 1.7259, GNorm = 6.5758, lr_0 = 8.2576e-04
Validation auc = 0.636150
Epoch 120
Validation auc = 0.629108
Epoch 121
Validation auc = 0.625352
Epoch 122
Validation auc = 0.629108
Epoch 123
Validation auc = 0.630986
Epoch 124
Loss = 5.4004e-01, PNorm = 1.7445, GNorm = 5.5999, lr_0 = 8.1870e-04
Validation auc = 0.631925
Epoch 125
Validation auc = 0.630516
Epoch 126
Validation auc = 0.631455
Epoch 127
Validation auc = 0.625822
Epoch 128
Validation auc = 0.628638
Epoch 129
Loss = 4.9328e-01, PNorm = 1.7631, GNorm = 9.3132, lr_0 = 8.1170e-04
Validation auc = 0.630986
Epoch 130
Validation auc = 0.638967
Epoch 131
Validation auc = 0.639906
Epoch 132
Validation auc = 0.640845
Epoch 133
Validation auc = 0.638967
Epoch 134
Loss = 4.7335e-01, PNorm = 1.7802, GNorm = 3.6052, lr_0 = 8.0476e-04
Validation auc = 0.633333
Epoch 135
Validation auc = 0.627700
Epoch 136
Validation auc = 0.629577
Epoch 137
Validation auc = 0.632394
Epoch 138
Validation auc = 0.636620
Epoch 139
Loss = 4.0224e-01, PNorm = 1.7981, GNorm = 5.2157, lr_0 = 7.9788e-04
Validation auc = 0.634742
Epoch 140
Validation auc = 0.629577
Epoch 141
Validation auc = 0.623944
Epoch 142
Validation auc = 0.621596
Epoch 143
Validation auc = 0.624413
Epoch 144
Loss = 5.0524e-01, PNorm = 1.8151, GNorm = 4.4290, lr_0 = 7.9106e-04
Validation auc = 0.625352
Epoch 145
Validation auc = 0.625822
Epoch 146
Validation auc = 0.627230
Epoch 147
Validation auc = 0.623005
Epoch 148
Validation auc = 0.623005
Epoch 149
Loss = 4.8836e-01, PNorm = 1.8332, GNorm = 7.5745, lr_0 = 7.8430e-04
Validation auc = 0.622535
Epoch 150
Validation auc = 0.623005
Epoch 151
Validation auc = 0.622066
Epoch 152
Validation auc = 0.622066
Epoch 153
Validation auc = 0.628638
Epoch 154
Loss = 5.2468e-01, PNorm = 1.8524, GNorm = 4.7148, lr_0 = 7.7759e-04
Validation auc = 0.632864
Epoch 155
Validation auc = 0.637089
Epoch 156
Validation auc = 0.638028
Epoch 157
Validation auc = 0.634272
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 4.8263e-01, PNorm = 1.8693, GNorm = 14.7897, lr_0 = 7.7095e-04
Validation auc = 0.614085
Epoch 160
Validation auc = 0.628638
Epoch 161
Validation auc = 0.635681
Epoch 162
Validation auc = 0.635211
Epoch 163
Validation auc = 0.634272
Epoch 164
Loss = 5.3101e-01, PNorm = 1.8867, GNorm = 3.0549, lr_0 = 7.6436e-04
Validation auc = 0.630516
Epoch 165
Validation auc = 0.627700
Epoch 166
Validation auc = 0.628638
Epoch 167
Validation auc = 0.628169
Epoch 168
Validation auc = 0.628638
Epoch 169
Loss = 5.4071e-01, PNorm = 1.9024, GNorm = 12.6733, lr_0 = 7.5782e-04
Validation auc = 0.630047
Epoch 170
Validation auc = 0.634742
Epoch 171
Validation auc = 0.637089
Epoch 172
Validation auc = 0.637559
Epoch 173
Validation auc = 0.635211
Epoch 174
Loss = 4.6642e-01, PNorm = 1.9194, GNorm = 2.7001, lr_0 = 7.5134e-04
Validation auc = 0.634742
Epoch 175
Validation auc = 0.634742
Epoch 176
Validation auc = 0.634272
Epoch 177
Validation auc = 0.635211
Epoch 178
Validation auc = 0.632394
Epoch 179
Loss = 5.0668e-01, PNorm = 1.9353, GNorm = 2.5393, lr_0 = 7.4492e-04
Validation auc = 0.627700
Epoch 180
Validation auc = 0.629108
Epoch 181
Validation auc = 0.633803
Epoch 182
Validation auc = 0.633803
Epoch 183
Validation auc = 0.630986
Epoch 184
Loss = 4.8455e-01, PNorm = 1.9503, GNorm = 6.8933, lr_0 = 7.3855e-04
Validation auc = 0.619249
Epoch 185
Validation auc = 0.618310
Epoch 186
Validation auc = 0.616901
Epoch 187
Validation auc = 0.622066
Epoch 188
Validation auc = 0.625352
Epoch 189
Loss = 5.1734e-01, PNorm = 1.9682, GNorm = 5.2823, lr_0 = 7.3224e-04
Validation auc = 0.625822
Epoch 190
Validation auc = 0.626291
Epoch 191
Validation auc = 0.626291
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.615962
Epoch 194
Loss = 5.0185e-01, PNorm = 1.9844, GNorm = 6.3254, lr_0 = 7.2598e-04
Validation auc = 0.614085
Epoch 195
Validation auc = 0.619718
Epoch 196
Validation auc = 0.622066
Epoch 197
Validation auc = 0.621127
Epoch 198
Validation auc = 0.623005
Epoch 199
Loss = 4.7910e-01, PNorm = 2.0013, GNorm = 4.1339, lr_0 = 7.1977e-04
Validation auc = 0.624883
Epoch 200
Validation auc = 0.624413
Epoch 201
Validation auc = 0.622066
Epoch 202
Validation auc = 0.615962
Epoch 203
Validation auc = 0.615493
Epoch 204
Loss = 4.9828e-01, PNorm = 2.0183, GNorm = 6.3670, lr_0 = 7.1362e-04
Validation auc = 0.621127
Epoch 205
Validation auc = 0.621596
Epoch 206
Validation auc = 0.618779
Epoch 207
Validation auc = 0.612676
Epoch 208
Validation auc = 0.613615
Epoch 209
Loss = 4.8540e-01, PNorm = 2.0377, GNorm = 7.7208, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.620188
Epoch 211
Validation auc = 0.615962
Epoch 212
Validation auc = 0.611268
Epoch 213
Validation auc = 0.605164
Epoch 214
Loss = 4.6988e-01, PNorm = 2.0553, GNorm = 2.9635, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.601878
Epoch 216
Validation auc = 0.610798
Epoch 217
Validation auc = 0.622535
Epoch 218
Validation auc = 0.625822
Epoch 219
Loss = 4.9844e-01, PNorm = 2.0699, GNorm = 5.6955, lr_0 = 6.9548e-04
Validation auc = 0.622066
Epoch 220
Validation auc = 0.617371
Epoch 221
Validation auc = 0.614085
Epoch 222
Validation auc = 0.612676
Epoch 223
Validation auc = 0.609859
Epoch 224
Loss = 4.6585e-01, PNorm = 2.0845, GNorm = 3.5803, lr_0 = 6.8953e-04
Validation auc = 0.615962
Epoch 225
Validation auc = 0.623005
Epoch 226
Validation auc = 0.626291
Epoch 227
Validation auc = 0.630986
Epoch 228
Validation auc = 0.631925
Epoch 229
Loss = 4.3998e-01, PNorm = 2.0987, GNorm = 3.0070, lr_0 = 6.8364e-04
Validation auc = 0.629108
Epoch 230
Validation auc = 0.626291
Epoch 231
Validation auc = 0.628638
Epoch 232
Validation auc = 0.628638
Epoch 233
Validation auc = 0.631925
Epoch 234
Loss = 4.9314e-01, PNorm = 2.1133, GNorm = 14.8437, lr_0 = 6.7779e-04
Validation auc = 0.632394
Epoch 235
Validation auc = 0.622066
Epoch 236
Validation auc = 0.623474
Epoch 237
Validation auc = 0.622535
Epoch 238
Validation auc = 0.619249
Epoch 239
Loss = 4.6616e-01, PNorm = 2.1324, GNorm = 4.4253, lr_0 = 6.7200e-04
Validation auc = 0.617371
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.621596
Epoch 242
Validation auc = 0.628638
Epoch 243
Validation auc = 0.629577
Epoch 244
Loss = 3.9680e-01, PNorm = 2.1487, GNorm = 9.1648, lr_0 = 6.6625e-04
Validation auc = 0.631925
Epoch 245
Validation auc = 0.623474
Epoch 246
Validation auc = 0.621596
Epoch 247
Validation auc = 0.622535
Epoch 248
Validation auc = 0.623474
Epoch 249
Loss = 4.3949e-01, PNorm = 2.1643, GNorm = 3.7447, lr_0 = 6.6056e-04
Validation auc = 0.624883
Epoch 250
Validation auc = 0.625352
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.630047
Epoch 253
Validation auc = 0.624413
Epoch 254
Loss = 4.3902e-01, PNorm = 2.1794, GNorm = 3.8139, lr_0 = 6.5491e-04
Validation auc = 0.615023
Epoch 255
Validation auc = 0.614554
Epoch 256
Validation auc = 0.621596
Epoch 257
Validation auc = 0.623005
Epoch 258
Validation auc = 0.623474
Epoch 259
Loss = 4.0971e-01, PNorm = 2.1940, GNorm = 2.2890, lr_0 = 6.4931e-04
Validation auc = 0.621127
Epoch 260
Validation auc = 0.619718
Epoch 261
Validation auc = 0.615962
Epoch 262
Validation auc = 0.607512
Epoch 263
Validation auc = 0.601878
Epoch 264
Loss = 4.8231e-01, PNorm = 2.2081, GNorm = 5.4871, lr_0 = 6.4376e-04
Validation auc = 0.608920
Epoch 265
Validation auc = 0.616432
Epoch 266
Validation auc = 0.619718
Epoch 267
Validation auc = 0.616901
Epoch 268
Validation auc = 0.611737
Epoch 269
Loss = 4.5606e-01, PNorm = 2.2235, GNorm = 5.5449, lr_0 = 6.3826e-04
Validation auc = 0.604225
Epoch 270
Validation auc = 0.610329
Epoch 271
Validation auc = 0.615493
Epoch 272
Validation auc = 0.621596
Epoch 273
Validation auc = 0.621127
Epoch 274
Loss = 4.4568e-01, PNorm = 2.2385, GNorm = 3.0867, lr_0 = 6.3280e-04
Validation auc = 0.615962
Epoch 275
Validation auc = 0.609859
Epoch 276
Validation auc = 0.605164
Epoch 277
Validation auc = 0.604695
Epoch 278
Validation auc = 0.615962
Epoch 279
Loss = 4.0450e-01, PNorm = 2.2526, GNorm = 5.1293, lr_0 = 6.2739e-04
Validation auc = 0.619718
Epoch 280
Validation auc = 0.616901
Epoch 281
Validation auc = 0.607981
Epoch 282
Validation auc = 0.600000
Epoch 283
Validation auc = 0.598122
Epoch 284
Loss = 4.4415e-01, PNorm = 2.2686, GNorm = 4.7029, lr_0 = 6.2203e-04
Validation auc = 0.603756
Epoch 285
Validation auc = 0.612676
Epoch 286
Validation auc = 0.618779
Epoch 287
Validation auc = 0.620188
Epoch 288
Validation auc = 0.625822
Epoch 289
Loss = 4.5854e-01, PNorm = 2.2850, GNorm = 10.2624, lr_0 = 6.1671e-04
Validation auc = 0.617371
Epoch 290
Validation auc = 0.610798
Epoch 291
Validation auc = 0.610329
Epoch 292
Validation auc = 0.610329
Epoch 293
Validation auc = 0.610329
Epoch 294
Loss = 3.8565e-01, PNorm = 2.3000, GNorm = 1.3551, lr_0 = 6.1144e-04
Validation auc = 0.613615
Epoch 295
Validation auc = 0.617840
Epoch 296
Validation auc = 0.620188
Epoch 297
Validation auc = 0.622066
Epoch 298
Validation auc = 0.619718
Epoch 299
Loss = 4.3725e-01, PNorm = 2.3129, GNorm = 3.4355, lr_0 = 6.0621e-04
Validation auc = 0.618779
Model 0 best validation auc = 0.666667 on epoch 34
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.748344
Ensemble test auc = 0.748344
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.519718
Epoch 2
Validation auc = 0.591080
Epoch 3
Validation auc = 0.620188
Epoch 4
Loss = 8.8586e-01, PNorm = 1.4291, GNorm = 12.2637, lr_0 = 6.5000e-04
Validation auc = 0.626291
Epoch 5
Validation auc = 0.624883
Epoch 6
Validation auc = 0.613615
Epoch 7
Validation auc = 0.588263
Epoch 8
Validation auc = 0.544131
Epoch 9
Loss = 7.9557e-01, PNorm = 1.4285, GNorm = 20.1063, lr_0 = 9.9743e-04
Validation auc = 0.569484
Epoch 10
Validation auc = 0.607981
Epoch 11
Validation auc = 0.628169
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.629577
Epoch 14
Loss = 7.2866e-01, PNorm = 1.4288, GNorm = 15.2582, lr_0 = 9.8890e-04
Validation auc = 0.629577
Epoch 15
Validation auc = 0.616901
Epoch 16
Validation auc = 0.600939
Epoch 17
Validation auc = 0.597183
Epoch 18
Validation auc = 0.627230
Epoch 19
Loss = 7.5688e-01, PNorm = 1.4312, GNorm = 3.0620, lr_0 = 9.8045e-04
Validation auc = 0.635681
Epoch 20
Validation auc = 0.645540
Epoch 21
Validation auc = 0.646009
Epoch 22
Validation auc = 0.643662
Epoch 23
Validation auc = 0.633803
Epoch 24
Loss = 7.5050e-01, PNorm = 1.4362, GNorm = 11.6952, lr_0 = 9.7207e-04
Validation auc = 0.620188
Epoch 25
Validation auc = 0.639906
Epoch 26
Validation auc = 0.654460
Epoch 27
Validation auc = 0.658216
Epoch 28
Validation auc = 0.655869
Epoch 29
Loss = 7.4706e-01, PNorm = 1.4438, GNorm = 4.0917, lr_0 = 9.6376e-04
Validation auc = 0.651643
Epoch 30
Validation auc = 0.646009
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.650235
Epoch 33
Validation auc = 0.652113
Epoch 34
Loss = 6.3330e-01, PNorm = 1.4524, GNorm = 7.9728, lr_0 = 9.5552e-04
Validation auc = 0.651643
Epoch 35
Validation auc = 0.652113
Epoch 36
Validation auc = 0.656338
Epoch 37
Validation auc = 0.652582
Epoch 38
Validation auc = 0.647887
Epoch 39
Loss = 6.8028e-01, PNorm = 1.4630, GNorm = 14.5606, lr_0 = 9.4735e-04
Validation auc = 0.653052
Epoch 40
Validation auc = 0.656338
Epoch 41
Validation auc = 0.658216
Epoch 42
Validation auc = 0.658685
Epoch 43
Validation auc = 0.659624
Epoch 44
Loss = 6.7792e-01, PNorm = 1.4775, GNorm = 4.0984, lr_0 = 9.3925e-04
Validation auc = 0.647887
Epoch 45
Validation auc = 0.653991
Epoch 46
Validation auc = 0.656338
Epoch 47
Validation auc = 0.656338
Epoch 48
Validation auc = 0.655399
Epoch 49
Loss = 7.0570e-01, PNorm = 1.4927, GNorm = 6.0217, lr_0 = 9.3122e-04
Validation auc = 0.654460
Epoch 50
Validation auc = 0.644601
Epoch 51
Validation auc = 0.650704
Epoch 52
Validation auc = 0.654460
Epoch 53
Validation auc = 0.661502
Epoch 54
Loss = 6.9549e-01, PNorm = 1.5076, GNorm = 14.5819, lr_0 = 9.2326e-04
Validation auc = 0.661972
Epoch 55
Validation auc = 0.655399
Epoch 56
Validation auc = 0.649296
Epoch 57
Validation auc = 0.638498
Epoch 58
Validation auc = 0.642723
Epoch 59
Loss = 5.7977e-01, PNorm = 1.5220, GNorm = 5.4012, lr_0 = 9.1537e-04
Validation auc = 0.651643
Epoch 60
Validation auc = 0.653052
Epoch 61
Validation auc = 0.652582
Epoch 62
Validation auc = 0.652582
Epoch 63
Validation auc = 0.650704
Epoch 64
Loss = 6.1430e-01, PNorm = 1.5358, GNorm = 6.3499, lr_0 = 9.0754e-04
Validation auc = 0.642254
Epoch 65
Validation auc = 0.633803
Epoch 66
Validation auc = 0.636620
Epoch 67
Validation auc = 0.646948
Epoch 68
Validation auc = 0.646948
Epoch 69
Loss = 6.0110e-01, PNorm = 1.5510, GNorm = 8.5418, lr_0 = 8.9978e-04
Validation auc = 0.646948
Epoch 70
Validation auc = 0.639437
Epoch 71
Validation auc = 0.635211
Epoch 72
Validation auc = 0.632394
Epoch 73
Validation auc = 0.628638
Epoch 74
Loss = 5.8872e-01, PNorm = 1.5674, GNorm = 2.9189, lr_0 = 8.9209e-04
Validation auc = 0.625352
Epoch 75
Validation auc = 0.627700
Epoch 76
Validation auc = 0.630986
Epoch 77
Validation auc = 0.619718
Epoch 78
Validation auc = 0.620188
Epoch 79
Loss = 6.2209e-01, PNorm = 1.5878, GNorm = 16.1789, lr_0 = 8.8447e-04
Validation auc = 0.620188
Epoch 80
Validation auc = 0.626291
Epoch 81
Validation auc = 0.628638
Epoch 82
Validation auc = 0.627700
Epoch 83
Validation auc = 0.629108
Epoch 84
Loss = 5.5267e-01, PNorm = 1.6055, GNorm = 3.2536, lr_0 = 8.7691e-04
Validation auc = 0.624883
Epoch 85
Validation auc = 0.615493
Epoch 86
Validation auc = 0.613615
Epoch 87
Validation auc = 0.626291
Epoch 88
Validation auc = 0.631455
Epoch 89
Loss = 5.2626e-01, PNorm = 1.6237, GNorm = 7.8611, lr_0 = 8.6941e-04
Validation auc = 0.631925
Epoch 90
Validation auc = 0.632394
Epoch 91
Validation auc = 0.631925
Epoch 92
Validation auc = 0.635681
Epoch 93
Validation auc = 0.636150
Epoch 94
Loss = 6.0428e-01, PNorm = 1.6410, GNorm = 7.5983, lr_0 = 8.6198e-04
Validation auc = 0.641784
Epoch 95
Validation auc = 0.640376
Epoch 96
Validation auc = 0.639437
Epoch 97
Validation auc = 0.642723
Epoch 98
Validation auc = 0.647418
Epoch 99
Loss = 6.4061e-01, PNorm = 1.6602, GNorm = 10.1908, lr_0 = 8.5461e-04
Validation auc = 0.646948
Epoch 100
Validation auc = 0.643662
Epoch 101
Validation auc = 0.643662
Epoch 102
Validation auc = 0.642723
Epoch 103
Validation auc = 0.640376
Epoch 104
Loss = 5.7082e-01, PNorm = 1.6776, GNorm = 2.6980, lr_0 = 8.4730e-04
Validation auc = 0.638498
Epoch 105
Validation auc = 0.637559
Epoch 106
Validation auc = 0.641784
Epoch 107
Validation auc = 0.639437
Epoch 108
Validation auc = 0.641315
Epoch 109
Loss = 6.0393e-01, PNorm = 1.6975, GNorm = 17.4349, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.638498
Epoch 111
Validation auc = 0.638967
Epoch 112
Validation auc = 0.640845
Epoch 113
Validation auc = 0.639906
Epoch 114
Loss = 6.5307e-01, PNorm = 1.7180, GNorm = 2.7600, lr_0 = 8.3288e-04
Validation auc = 0.636620
Epoch 115
Validation auc = 0.628638
Epoch 116
Validation auc = 0.640845
Epoch 117
Validation auc = 0.643192
Epoch 118
Validation auc = 0.642723
Epoch 119
Loss = 5.1972e-01, PNorm = 1.7380, GNorm = 3.8038, lr_0 = 8.2576e-04
Validation auc = 0.641784
Epoch 120
Validation auc = 0.638967
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.640376
Epoch 123
Validation auc = 0.643662
Epoch 124
Loss = 5.8020e-01, PNorm = 1.7574, GNorm = 4.2049, lr_0 = 8.1870e-04
Validation auc = 0.642254
Epoch 125
Validation auc = 0.645070
Epoch 126
Validation auc = 0.639437
Epoch 127
Validation auc = 0.632394
Epoch 128
Validation auc = 0.635211
Epoch 129
Loss = 5.2628e-01, PNorm = 1.7748, GNorm = 3.1729, lr_0 = 8.1170e-04
Validation auc = 0.632394
Epoch 130
Validation auc = 0.631925
Epoch 131
Validation auc = 0.635211
Epoch 132
Validation auc = 0.637559
Epoch 133
Validation auc = 0.635211
Epoch 134
Loss = 4.5229e-01, PNorm = 1.7935, GNorm = 4.3004, lr_0 = 8.0476e-04
Validation auc = 0.634272
Epoch 135
Validation auc = 0.634272
Epoch 136
Validation auc = 0.632394
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.636150
Epoch 139
Loss = 4.3339e-01, PNorm = 1.8117, GNorm = 4.2834, lr_0 = 7.9788e-04
Validation auc = 0.639437
Epoch 140
Validation auc = 0.638028
Epoch 141
Validation auc = 0.638967
Epoch 142
Validation auc = 0.636620
Epoch 143
Validation auc = 0.635211
Epoch 144
Loss = 5.4781e-01, PNorm = 1.8285, GNorm = 14.1898, lr_0 = 7.9106e-04
Validation auc = 0.635211
Epoch 145
Validation auc = 0.637559
Epoch 146
Validation auc = 0.639437
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.637559
Epoch 149
Loss = 5.8040e-01, PNorm = 1.8430, GNorm = 3.3973, lr_0 = 7.8430e-04
Validation auc = 0.635211
Epoch 150
Validation auc = 0.629108
Epoch 151
Validation auc = 0.622535
Epoch 152
Validation auc = 0.617840
Epoch 153
Validation auc = 0.620657
Epoch 154
Loss = 6.1135e-01, PNorm = 1.8598, GNorm = 4.5875, lr_0 = 7.7759e-04
Validation auc = 0.621127
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.623474
Epoch 157
Validation auc = 0.619718
Epoch 158
Validation auc = 0.613146
Epoch 159
Loss = 5.4355e-01, PNorm = 1.8761, GNorm = 2.5879, lr_0 = 7.7095e-04
Validation auc = 0.604225
Epoch 160
Validation auc = 0.610798
Epoch 161
Validation auc = 0.615962
Epoch 162
Validation auc = 0.615023
Epoch 163
Validation auc = 0.615493
Epoch 164
Loss = 5.0266e-01, PNorm = 1.8932, GNorm = 6.5454, lr_0 = 7.6436e-04
Validation auc = 0.610798
Epoch 165
Validation auc = 0.606103
Epoch 166
Validation auc = 0.605164
Epoch 167
Validation auc = 0.605634
Epoch 168
Validation auc = 0.615023
Epoch 169
Loss = 4.6243e-01, PNorm = 1.9094, GNorm = 3.3338, lr_0 = 7.5782e-04
Validation auc = 0.623005
Epoch 170
Validation auc = 0.628638
Epoch 171
Validation auc = 0.627700
Epoch 172
Validation auc = 0.623474
Epoch 173
Validation auc = 0.611268
Epoch 174
Loss = 5.7171e-01, PNorm = 1.9270, GNorm = 7.5231, lr_0 = 7.5134e-04
Validation auc = 0.611268
Epoch 175
Validation auc = 0.623005
Epoch 176
Validation auc = 0.624883
Epoch 177
Validation auc = 0.622066
Epoch 178
Validation auc = 0.620657
Epoch 179
Loss = 5.8851e-01, PNorm = 1.9455, GNorm = 4.5911, lr_0 = 7.4492e-04
Validation auc = 0.621596
Epoch 180
Validation auc = 0.621127
Epoch 181
Validation auc = 0.625352
Epoch 182
Validation auc = 0.626761
Epoch 183
Validation auc = 0.625822
Epoch 184
Loss = 4.6961e-01, PNorm = 1.9632, GNorm = 3.8311, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.620657
Epoch 186
Validation auc = 0.623474
Epoch 187
Validation auc = 0.623944
Epoch 188
Validation auc = 0.631455
Epoch 189
Loss = 5.0168e-01, PNorm = 1.9803, GNorm = 4.0121, lr_0 = 7.3224e-04
Validation auc = 0.633333
Epoch 190
Validation auc = 0.632394
Epoch 191
Validation auc = 0.629108
Epoch 192
Validation auc = 0.623005
Epoch 193
Validation auc = 0.605634
Epoch 194
Loss = 5.8890e-01, PNorm = 1.9976, GNorm = 19.9397, lr_0 = 7.2598e-04
Validation auc = 0.611737
Epoch 195
Validation auc = 0.625352
Epoch 196
Validation auc = 0.630047
Epoch 197
Validation auc = 0.628638
Epoch 198
Validation auc = 0.625352
Epoch 199
Loss = 4.9802e-01, PNorm = 2.0124, GNorm = 10.9474, lr_0 = 7.1977e-04
Validation auc = 0.617371
Epoch 200
Validation auc = 0.608920
Epoch 201
Validation auc = 0.616432
Epoch 202
Validation auc = 0.618779
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 5.0065e-01, PNorm = 2.0263, GNorm = 2.8241, lr_0 = 7.1362e-04
Validation auc = 0.624883
Epoch 205
Validation auc = 0.618779
Epoch 206
Validation auc = 0.615493
Epoch 207
Validation auc = 0.609859
Epoch 208
Validation auc = 0.608451
Epoch 209
Loss = 4.1903e-01, PNorm = 2.0408, GNorm = 2.9517, lr_0 = 7.0752e-04
Validation auc = 0.614554
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.612207
Epoch 212
Validation auc = 0.607042
Epoch 213
Validation auc = 0.600000
Epoch 214
Loss = 4.6275e-01, PNorm = 2.0548, GNorm = 12.6199, lr_0 = 7.0147e-04
Validation auc = 0.604225
Epoch 215
Validation auc = 0.607042
Epoch 216
Validation auc = 0.606573
Epoch 217
Validation auc = 0.599531
Epoch 218
Validation auc = 0.598122
Epoch 219
Loss = 5.0344e-01, PNorm = 2.0690, GNorm = 4.0257, lr_0 = 6.9548e-04
Validation auc = 0.601408
Epoch 220
Validation auc = 0.611268
Epoch 221
Validation auc = 0.618779
Epoch 222
Validation auc = 0.623474
Epoch 223
Validation auc = 0.623474
Epoch 224
Loss = 5.0106e-01, PNorm = 2.0857, GNorm = 3.0750, lr_0 = 6.8953e-04
Validation auc = 0.621127
Epoch 225
Validation auc = 0.622066
Epoch 226
Validation auc = 0.623005
Epoch 227
Validation auc = 0.623474
Epoch 228
Validation auc = 0.624413
Epoch 229
Loss = 4.5113e-01, PNorm = 2.1062, GNorm = 2.2310, lr_0 = 6.8364e-04
Validation auc = 0.622535
Epoch 230
Validation auc = 0.621127
Epoch 231
Validation auc = 0.622066
Epoch 232
Validation auc = 0.622535
Epoch 233
Validation auc = 0.622535
Epoch 234
Loss = 4.8515e-01, PNorm = 2.1252, GNorm = 2.3546, lr_0 = 6.7779e-04
Validation auc = 0.621596
Epoch 235
Validation auc = 0.616432
Epoch 236
Validation auc = 0.609390
Epoch 237
Validation auc = 0.607512
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 5.3043e-01, PNorm = 2.1422, GNorm = 5.9919, lr_0 = 6.7200e-04
Validation auc = 0.611737
Epoch 240
Validation auc = 0.615023
Epoch 241
Validation auc = 0.611268
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.612207
Epoch 244
Loss = 4.1665e-01, PNorm = 2.1563, GNorm = 7.0866, lr_0 = 6.6625e-04
Validation auc = 0.609859
Epoch 245
Validation auc = 0.610798
Epoch 246
Validation auc = 0.608451
Epoch 247
Validation auc = 0.609390
Epoch 248
Validation auc = 0.607981
Epoch 249
Loss = 3.9119e-01, PNorm = 2.1700, GNorm = 2.8109, lr_0 = 6.6056e-04
Validation auc = 0.608920
Epoch 250
Validation auc = 0.610329
Epoch 251
Validation auc = 0.610798
Epoch 252
Validation auc = 0.610798
Epoch 253
Validation auc = 0.608920
Epoch 254
Loss = 3.8263e-01, PNorm = 2.1828, GNorm = 3.8638, lr_0 = 6.5491e-04
Validation auc = 0.605164
Epoch 255
Validation auc = 0.603286
Epoch 256
Validation auc = 0.608920
Epoch 257
Validation auc = 0.612207
Epoch 258
Validation auc = 0.611737
Epoch 259
Loss = 5.1737e-01, PNorm = 2.1977, GNorm = 4.1483, lr_0 = 6.4931e-04
Validation auc = 0.613146
Epoch 260
Validation auc = 0.618310
Epoch 261
Validation auc = 0.621127
Epoch 262
Validation auc = 0.618310
Epoch 263
Validation auc = 0.615023
Epoch 264
Loss = 4.5687e-01, PNorm = 2.2115, GNorm = 2.7287, lr_0 = 6.4376e-04
Validation auc = 0.615023
Epoch 265
Validation auc = 0.615023
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.620657
Epoch 268
Validation auc = 0.619249
Epoch 269
Loss = 5.1244e-01, PNorm = 2.2260, GNorm = 3.7799, lr_0 = 6.3826e-04
Validation auc = 0.614085
Epoch 270
Validation auc = 0.612676
Epoch 271
Validation auc = 0.609859
Epoch 272
Validation auc = 0.605164
Epoch 273
Validation auc = 0.600000
Epoch 274
Loss = 3.9096e-01, PNorm = 2.2391, GNorm = 1.6001, lr_0 = 6.3280e-04
Validation auc = 0.601408
Epoch 275
Validation auc = 0.605634
Epoch 276
Validation auc = 0.607042
Epoch 277
Validation auc = 0.600000
Epoch 278
Validation auc = 0.607981
Epoch 279
Loss = 4.9594e-01, PNorm = 2.2521, GNorm = 2.4361, lr_0 = 6.2739e-04
Validation auc = 0.610798
Epoch 280
Validation auc = 0.613146
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.610329
Epoch 283
Validation auc = 0.610798
Epoch 284
Loss = 4.4423e-01, PNorm = 2.2653, GNorm = 1.5217, lr_0 = 6.2203e-04
Validation auc = 0.610798
Epoch 285
Validation auc = 0.610798
Epoch 286
Validation auc = 0.614554
Epoch 287
Validation auc = 0.616901
Epoch 288
Validation auc = 0.627230
Epoch 289
Loss = 4.5861e-01, PNorm = 2.2786, GNorm = 3.9562, lr_0 = 6.1671e-04
Validation auc = 0.628638
Epoch 290
Validation auc = 0.622535
Epoch 291
Validation auc = 0.615962
Epoch 292
Validation auc = 0.612207
Epoch 293
Validation auc = 0.612207
Epoch 294
Loss = 4.3682e-01, PNorm = 2.2948, GNorm = 3.4585, lr_0 = 6.1144e-04
Validation auc = 0.614554
Epoch 295
Validation auc = 0.622535
Epoch 296
Validation auc = 0.626761
Epoch 297
Validation auc = 0.625822
Epoch 298
Validation auc = 0.622066
Epoch 299
Loss = 3.8347e-01, PNorm = 2.3102, GNorm = 1.6262, lr_0 = 6.0621e-04
Validation auc = 0.615023
Model 0 best validation auc = 0.661972 on epoch 54
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763998
Ensemble test auc = 0.763998
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448357
Epoch 1
Validation auc = 0.521127
Epoch 2
Validation auc = 0.596714
Epoch 3
Validation auc = 0.620657
Epoch 4
Loss = 8.6285e-01, PNorm = 1.4293, GNorm = 19.5736, lr_0 = 6.5000e-04
Validation auc = 0.626761
Epoch 5
Validation auc = 0.625352
Epoch 6
Validation auc = 0.610329
Epoch 7
Validation auc = 0.556338
Epoch 8
Validation auc = 0.523944
Epoch 9
Loss = 8.5027e-01, PNorm = 1.4281, GNorm = 21.5182, lr_0 = 9.9743e-04
Validation auc = 0.551643
Epoch 10
Validation auc = 0.611737
Epoch 11
Validation auc = 0.627230
Epoch 12
Validation auc = 0.631455
Epoch 13
Validation auc = 0.632864
Epoch 14
Loss = 9.0606e-01, PNorm = 1.4287, GNorm = 8.0382, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.625822
Epoch 16
Validation auc = 0.615023
Epoch 17
Validation auc = 0.621596
Epoch 18
Validation auc = 0.628169
Epoch 19
Loss = 7.0977e-01, PNorm = 1.4305, GNorm = 4.1209, lr_0 = 9.8045e-04
Validation auc = 0.638498
Epoch 20
Validation auc = 0.646479
Epoch 21
Validation auc = 0.650704
Epoch 22
Validation auc = 0.646479
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.7412e-01, PNorm = 1.4356, GNorm = 7.1859, lr_0 = 9.7207e-04
Validation auc = 0.654460
Epoch 25
Validation auc = 0.651174
Epoch 26
Validation auc = 0.652582
Epoch 27
Validation auc = 0.650704
Epoch 28
Validation auc = 0.648826
Epoch 29
Loss = 7.4411e-01, PNorm = 1.4429, GNorm = 3.0357, lr_0 = 9.6376e-04
Validation auc = 0.650704
Epoch 30
Validation auc = 0.654930
Epoch 31
Validation auc = 0.656338
Epoch 32
Validation auc = 0.657746
Epoch 33
Validation auc = 0.659155
Epoch 34
Loss = 7.1542e-01, PNorm = 1.4516, GNorm = 2.3752, lr_0 = 9.5552e-04
Validation auc = 0.660094
Epoch 35
Validation auc = 0.665728
Epoch 36
Validation auc = 0.660094
Epoch 37
Validation auc = 0.663380
Epoch 38
Validation auc = 0.665258
Epoch 39
Loss = 6.4328e-01, PNorm = 1.4619, GNorm = 3.0699, lr_0 = 9.4735e-04
Validation auc = 0.664319
Epoch 40
Validation auc = 0.662911
Epoch 41
Validation auc = 0.665258
Epoch 42
Validation auc = 0.667136
Epoch 43
Validation auc = 0.667136
Epoch 44
Loss = 6.3072e-01, PNorm = 1.4729, GNorm = 6.4171, lr_0 = 9.3925e-04
Validation auc = 0.667136
Epoch 45
Validation auc = 0.668075
Epoch 46
Validation auc = 0.668545
Epoch 47
Validation auc = 0.668545
Epoch 48
Validation auc = 0.664789
Epoch 49
Loss = 6.3557e-01, PNorm = 1.4854, GNorm = 3.6275, lr_0 = 9.3122e-04
Validation auc = 0.661033
Epoch 50
Validation auc = 0.658216
Epoch 51
Validation auc = 0.656808
Epoch 52
Validation auc = 0.659155
Epoch 53
Validation auc = 0.658685
Epoch 54
Loss = 5.9575e-01, PNorm = 1.4990, GNorm = 3.6301, lr_0 = 9.2326e-04
Validation auc = 0.657277
Epoch 55
Validation auc = 0.654930
Epoch 56
Validation auc = 0.647887
Epoch 57
Validation auc = 0.639437
Epoch 58
Validation auc = 0.638498
Epoch 59
Loss = 5.9513e-01, PNorm = 1.5130, GNorm = 3.1648, lr_0 = 9.1537e-04
Validation auc = 0.642723
Epoch 60
Validation auc = 0.649765
Epoch 61
Validation auc = 0.648357
Epoch 62
Validation auc = 0.648826
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.9288e-01, PNorm = 1.5278, GNorm = 8.4824, lr_0 = 9.0754e-04
Validation auc = 0.649296
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.629108
Epoch 67
Validation auc = 0.635681
Epoch 68
Validation auc = 0.642723
Epoch 69
Loss = 5.8638e-01, PNorm = 1.5439, GNorm = 11.3987, lr_0 = 8.9978e-04
Validation auc = 0.645540
Epoch 70
Validation auc = 0.645070
Epoch 71
Validation auc = 0.643662
Epoch 72
Validation auc = 0.638498
Epoch 73
Validation auc = 0.643662
Epoch 74
Loss = 5.3847e-01, PNorm = 1.5597, GNorm = 2.6858, lr_0 = 8.9209e-04
Validation auc = 0.647418
Epoch 75
Validation auc = 0.650235
Epoch 76
Validation auc = 0.650704
Epoch 77
Validation auc = 0.650235
Epoch 78
Validation auc = 0.647418
Epoch 79
Loss = 5.2846e-01, PNorm = 1.5755, GNorm = 5.4657, lr_0 = 8.8447e-04
Validation auc = 0.644601
Epoch 80
Validation auc = 0.640376
Epoch 81
Validation auc = 0.631455
Epoch 82
Validation auc = 0.628169
Epoch 83
Validation auc = 0.637559
Epoch 84
Loss = 6.4363e-01, PNorm = 1.5914, GNorm = 10.1315, lr_0 = 8.7691e-04
Validation auc = 0.639437
Epoch 85
Validation auc = 0.634272
Epoch 86
Validation auc = 0.632864
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.634272
Epoch 89
Loss = 5.3499e-01, PNorm = 1.6067, GNorm = 2.9712, lr_0 = 8.6941e-04
Validation auc = 0.638498
Epoch 90
Validation auc = 0.639906
Epoch 91
Validation auc = 0.643662
Epoch 92
Validation auc = 0.644131
Epoch 93
Validation auc = 0.645070
Epoch 94
Loss = 4.9280e-01, PNorm = 1.6194, GNorm = 1.7038, lr_0 = 8.6198e-04
Validation auc = 0.646009
Epoch 95
Validation auc = 0.646479
Epoch 96
Validation auc = 0.646479
Epoch 97
Validation auc = 0.647887
Epoch 98
Validation auc = 0.651643
Epoch 99
Loss = 6.5532e-01, PNorm = 1.6381, GNorm = 5.8817, lr_0 = 8.5461e-04
Validation auc = 0.652582
Epoch 100
Validation auc = 0.653052
Epoch 101
Validation auc = 0.653521
Epoch 102
Validation auc = 0.653521
Epoch 103
Validation auc = 0.650704
Epoch 104
Loss = 5.3770e-01, PNorm = 1.6575, GNorm = 4.8871, lr_0 = 8.4730e-04
Validation auc = 0.647887
Epoch 105
Validation auc = 0.646948
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.643662
Epoch 108
Validation auc = 0.638498
Epoch 109
Loss = 6.1050e-01, PNorm = 1.6755, GNorm = 17.3471, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.644601
Epoch 111
Validation auc = 0.643192
Epoch 112
Validation auc = 0.646009
Epoch 113
Validation auc = 0.647418
Epoch 114
Loss = 7.0645e-01, PNorm = 1.6916, GNorm = 6.0938, lr_0 = 8.3288e-04
Validation auc = 0.646948
Epoch 115
Validation auc = 0.647887
Epoch 116
Validation auc = 0.650235
Epoch 117
Validation auc = 0.651174
Epoch 118
Validation auc = 0.647887
Epoch 119
Loss = 6.1206e-01, PNorm = 1.7078, GNorm = 10.1690, lr_0 = 8.2576e-04
Validation auc = 0.646948
Epoch 120
Validation auc = 0.639906
Epoch 121
Validation auc = 0.637089
Epoch 122
Validation auc = 0.634272
Epoch 123
Validation auc = 0.635681
Epoch 124
Loss = 4.9756e-01, PNorm = 1.7231, GNorm = 3.4083, lr_0 = 8.1870e-04
Validation auc = 0.632394
Epoch 125
Validation auc = 0.628638
Epoch 126
Validation auc = 0.625352
Epoch 127
Validation auc = 0.618779
Epoch 128
Validation auc = 0.633333
Epoch 129
Loss = 5.4796e-01, PNorm = 1.7402, GNorm = 10.3712, lr_0 = 8.1170e-04
Validation auc = 0.641315
Epoch 130
Validation auc = 0.642254
Epoch 131
Validation auc = 0.636620
Epoch 132
Validation auc = 0.628169
Epoch 133
Validation auc = 0.630047
Epoch 134
Loss = 4.8036e-01, PNorm = 1.7573, GNorm = 2.1051, lr_0 = 8.0476e-04
Validation auc = 0.628638
Epoch 135
Validation auc = 0.635211
Epoch 136
Validation auc = 0.635681
Epoch 137
Validation auc = 0.632864
Epoch 138
Validation auc = 0.635211
Epoch 139
Loss = 4.4084e-01, PNorm = 1.7754, GNorm = 2.2210, lr_0 = 7.9788e-04
Validation auc = 0.637559
Epoch 140
Validation auc = 0.633333
Epoch 141
Validation auc = 0.634742
Epoch 142
Validation auc = 0.634742
Epoch 143
Validation auc = 0.638028
Epoch 144
Loss = 5.0114e-01, PNorm = 1.7922, GNorm = 6.7258, lr_0 = 7.9106e-04
Validation auc = 0.636620
Epoch 145
Validation auc = 0.635211
Epoch 146
Validation auc = 0.633333
Epoch 147
Validation auc = 0.631455
Epoch 148
Validation auc = 0.630047
Epoch 149
Loss = 4.4499e-01, PNorm = 1.8120, GNorm = 1.8963, lr_0 = 7.8430e-04
Validation auc = 0.632864
Epoch 150
Validation auc = 0.632394
Epoch 151
Validation auc = 0.630516
Epoch 152
Validation auc = 0.626761
Epoch 153
Validation auc = 0.623944
Epoch 154
Loss = 5.1691e-01, PNorm = 1.8305, GNorm = 10.3867, lr_0 = 7.7759e-04
Validation auc = 0.619249
Epoch 155
Validation auc = 0.623944
Epoch 156
Validation auc = 0.632394
Epoch 157
Validation auc = 0.631925
Epoch 158
Validation auc = 0.624883
Epoch 159
Loss = 5.2242e-01, PNorm = 1.8472, GNorm = 2.0432, lr_0 = 7.7095e-04
Validation auc = 0.624883
Epoch 160
Validation auc = 0.631455
Epoch 161
Validation auc = 0.631925
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.627230
Epoch 164
Loss = 4.6460e-01, PNorm = 1.8620, GNorm = 3.7189, lr_0 = 7.6436e-04
Validation auc = 0.622535
Epoch 165
Validation auc = 0.627230
Epoch 166
Validation auc = 0.631455
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.635211
Epoch 169
Loss = 5.0627e-01, PNorm = 1.8764, GNorm = 1.9645, lr_0 = 7.5782e-04
Validation auc = 0.632394
Epoch 170
Validation auc = 0.626291
Epoch 171
Validation auc = 0.623474
Epoch 172
Validation auc = 0.624883
Epoch 173
Validation auc = 0.623944
Epoch 174
Loss = 4.6819e-01, PNorm = 1.8919, GNorm = 4.9349, lr_0 = 7.5134e-04
Validation auc = 0.623005
Epoch 175
Validation auc = 0.621596
Epoch 176
Validation auc = 0.621596
Epoch 177
Validation auc = 0.621127
Epoch 178
Validation auc = 0.619718
Epoch 179
Loss = 5.9508e-01, PNorm = 1.9073, GNorm = 5.9804, lr_0 = 7.4492e-04
Validation auc = 0.620188
Epoch 180
Validation auc = 0.620657
Epoch 181
Validation auc = 0.619718
Epoch 182
Validation auc = 0.615493
Epoch 183
Validation auc = 0.611737
Epoch 184
Loss = 4.6142e-01, PNorm = 1.9222, GNorm = 2.9292, lr_0 = 7.3855e-04
Validation auc = 0.603756
Epoch 185
Validation auc = 0.612207
Epoch 186
Validation auc = 0.621596
Epoch 187
Validation auc = 0.623474
Epoch 188
Validation auc = 0.623005
Epoch 189
Loss = 4.5728e-01, PNorm = 1.9382, GNorm = 10.5237, lr_0 = 7.3224e-04
Validation auc = 0.612207
Epoch 190
Validation auc = 0.595305
Epoch 191
Validation auc = 0.610798
Epoch 192
Validation auc = 0.621127
Epoch 193
Validation auc = 0.628638
Epoch 194
Loss = 5.0626e-01, PNorm = 1.9568, GNorm = 2.4030, lr_0 = 7.2598e-04
Validation auc = 0.629108
Epoch 195
Validation auc = 0.623474
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.613146
Epoch 198
Validation auc = 0.622535
Epoch 199
Loss = 5.2629e-01, PNorm = 1.9746, GNorm = 4.1390, lr_0 = 7.1977e-04
Validation auc = 0.627230
Epoch 200
Validation auc = 0.629577
Epoch 201
Validation auc = 0.626761
Epoch 202
Validation auc = 0.625352
Epoch 203
Validation auc = 0.619249
Epoch 204
Loss = 4.4494e-01, PNorm = 1.9880, GNorm = 5.8401, lr_0 = 7.1362e-04
Validation auc = 0.617371
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.625822
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.626291
Epoch 209
Loss = 4.4793e-01, PNorm = 2.0015, GNorm = 4.1221, lr_0 = 7.0752e-04
Validation auc = 0.618779
Epoch 210
Validation auc = 0.611268
Epoch 211
Validation auc = 0.615023
Epoch 212
Validation auc = 0.619718
Epoch 213
Validation auc = 0.619249
Epoch 214
Loss = 4.5595e-01, PNorm = 2.0164, GNorm = 2.2597, lr_0 = 7.0147e-04
Validation auc = 0.616432
Epoch 215
Validation auc = 0.612207
Epoch 216
Validation auc = 0.611268
Epoch 217
Validation auc = 0.611268
Epoch 218
Validation auc = 0.613146
Epoch 219
Loss = 5.4764e-01, PNorm = 2.0305, GNorm = 2.4295, lr_0 = 6.9548e-04
Validation auc = 0.617840
Epoch 220
Validation auc = 0.616901
Epoch 221
Validation auc = 0.612676
Epoch 222
Validation auc = 0.608920
Epoch 223
Validation auc = 0.607981
Epoch 224
Loss = 5.1581e-01, PNorm = 2.0457, GNorm = 4.1545, lr_0 = 6.8953e-04
Validation auc = 0.607042
Epoch 225
Validation auc = 0.607512
Epoch 226
Validation auc = 0.607512
Epoch 227
Validation auc = 0.604225
Epoch 228
Validation auc = 0.605634
Epoch 229
Loss = 4.6100e-01, PNorm = 2.0605, GNorm = 4.7992, lr_0 = 6.8364e-04
Validation auc = 0.604695
Epoch 230
Validation auc = 0.607042
Epoch 231
Validation auc = 0.608451
Epoch 232
Validation auc = 0.607042
Epoch 233
Validation auc = 0.604695
Epoch 234
Loss = 4.3256e-01, PNorm = 2.0748, GNorm = 2.9833, lr_0 = 6.7779e-04
Validation auc = 0.600469
Epoch 235
Validation auc = 0.601408
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.605164
Epoch 238
Validation auc = 0.603756
Epoch 239
Loss = 4.7455e-01, PNorm = 2.0878, GNorm = 12.2312, lr_0 = 6.7200e-04
Validation auc = 0.604225
Epoch 240
Validation auc = 0.602817
Epoch 241
Validation auc = 0.602347
Epoch 242
Validation auc = 0.595775
Epoch 243
Validation auc = 0.595775
Epoch 244
Loss = 4.5767e-01, PNorm = 2.1021, GNorm = 10.3734, lr_0 = 6.6625e-04
Validation auc = 0.601878
Epoch 245
Validation auc = 0.603756
Epoch 246
Validation auc = 0.607512
Epoch 247
Validation auc = 0.606573
Epoch 248
Validation auc = 0.606103
Epoch 249
Loss = 3.7712e-01, PNorm = 2.1153, GNorm = 2.0079, lr_0 = 6.6056e-04
Validation auc = 0.600939
Epoch 250
Validation auc = 0.601408
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.611268
Epoch 254
Loss = 4.0122e-01, PNorm = 2.1275, GNorm = 7.8925, lr_0 = 6.5491e-04
Validation auc = 0.612207
Epoch 255
Validation auc = 0.614085
Epoch 256
Validation auc = 0.619249
Epoch 257
Validation auc = 0.627230
Epoch 258
Validation auc = 0.629108
Epoch 259
Loss = 5.0651e-01, PNorm = 2.1409, GNorm = 11.1900, lr_0 = 6.4931e-04
Validation auc = 0.629108
Epoch 260
Validation auc = 0.625352
Epoch 261
Validation auc = 0.624883
Epoch 262
Validation auc = 0.627230
Epoch 263
Validation auc = 0.631455
Epoch 264
Loss = 4.4343e-01, PNorm = 2.1545, GNorm = 3.8836, lr_0 = 6.4376e-04
Validation auc = 0.631455
Epoch 265
Validation auc = 0.632864
Epoch 266
Validation auc = 0.628169
Epoch 267
Validation auc = 0.617371
Epoch 268
Validation auc = 0.609390
Epoch 269
Loss = 4.9540e-01, PNorm = 2.1671, GNorm = 12.7025, lr_0 = 6.3826e-04
Validation auc = 0.616901
Epoch 270
Validation auc = 0.626761
Epoch 271
Validation auc = 0.629108
Epoch 272
Validation auc = 0.625822
Epoch 273
Validation auc = 0.623944
Epoch 274
Loss = 4.1755e-01, PNorm = 2.1797, GNorm = 4.7348, lr_0 = 6.3280e-04
Validation auc = 0.619249
Epoch 275
Validation auc = 0.620188
Epoch 276
Validation auc = 0.622066
Epoch 277
Validation auc = 0.620657
Epoch 278
Validation auc = 0.621596
Epoch 279
Loss = 4.8533e-01, PNorm = 2.1929, GNorm = 1.6743, lr_0 = 6.2739e-04
Validation auc = 0.614554
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.611268
Epoch 282
Validation auc = 0.613146
Epoch 283
Validation auc = 0.611737
Epoch 284
Loss = 4.9482e-01, PNorm = 2.2061, GNorm = 4.5575, lr_0 = 6.2203e-04
Validation auc = 0.609390
Epoch 285
Validation auc = 0.609390
Epoch 286
Validation auc = 0.610798
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.624883
Epoch 289
Loss = 4.7036e-01, PNorm = 2.2202, GNorm = 11.6922, lr_0 = 6.1671e-04
Validation auc = 0.618779
Epoch 290
Validation auc = 0.608451
Epoch 291
Validation auc = 0.599531
Epoch 292
Validation auc = 0.607981
Epoch 293
Validation auc = 0.615023
Epoch 294
Loss = 4.2979e-01, PNorm = 2.2357, GNorm = 1.9840, lr_0 = 6.1144e-04
Validation auc = 0.615962
Epoch 295
Validation auc = 0.622066
Epoch 296
Validation auc = 0.623005
Epoch 297
Validation auc = 0.617840
Epoch 298
Validation auc = 0.607512
Epoch 299
Loss = 4.8357e-01, PNorm = 2.2506, GNorm = 11.6837, lr_0 = 6.0621e-04
Validation auc = 0.603286
Model 0 best validation auc = 0.668545 on epoch 46
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.763396
Ensemble test auc = 0.763396
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.446479
Epoch 1
Validation auc = 0.526291
Epoch 2
Validation auc = 0.595775
Epoch 3
Validation auc = 0.616432
Epoch 4
Loss = 8.9002e-01, PNorm = 1.4291, GNorm = 4.0367, lr_0 = 6.5000e-04
Validation auc = 0.620657
Epoch 5
Validation auc = 0.617840
Epoch 6
Validation auc = 0.600469
Epoch 7
Validation auc = 0.579812
Epoch 8
Validation auc = 0.566667
Epoch 9
Loss = 7.1503e-01, PNorm = 1.4282, GNorm = 7.6215, lr_0 = 9.9743e-04
Validation auc = 0.560094
Epoch 10
Validation auc = 0.591080
Epoch 11
Validation auc = 0.607981
Epoch 12
Validation auc = 0.626761
Epoch 13
Validation auc = 0.631455
Epoch 14
Loss = 7.9794e-01, PNorm = 1.4294, GNorm = 6.9497, lr_0 = 9.8890e-04
Validation auc = 0.634272
Epoch 15
Validation auc = 0.630516
Epoch 16
Validation auc = 0.630047
Epoch 17
Validation auc = 0.622535
Epoch 18
Validation auc = 0.621596
Epoch 19
Loss = 7.5931e-01, PNorm = 1.4310, GNorm = 6.2350, lr_0 = 9.8045e-04
Validation auc = 0.644601
Epoch 20
Validation auc = 0.651643
Epoch 21
Validation auc = 0.653991
Epoch 22
Validation auc = 0.654930
Epoch 23
Validation auc = 0.654930
Epoch 24
Loss = 7.1392e-01, PNorm = 1.4344, GNorm = 3.4367, lr_0 = 9.7207e-04
Validation auc = 0.646479
Epoch 25
Validation auc = 0.632864
Epoch 26
Validation auc = 0.655399
Epoch 27
Validation auc = 0.665258
Epoch 28
Validation auc = 0.666197
Epoch 29
Loss = 6.2379e-01, PNorm = 1.4394, GNorm = 10.5504, lr_0 = 9.6376e-04
Validation auc = 0.667136
Epoch 30
Validation auc = 0.661033
Epoch 31
Validation auc = 0.649765
Epoch 32
Validation auc = 0.647418
Epoch 33
Validation auc = 0.648826
Epoch 34
Loss = 6.6233e-01, PNorm = 1.4452, GNorm = 3.2789, lr_0 = 9.5552e-04
Validation auc = 0.650704
Epoch 35
Validation auc = 0.650704
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.646009
Epoch 38
Validation auc = 0.619718
Epoch 39
Loss = 7.0203e-01, PNorm = 1.4530, GNorm = 22.3715, lr_0 = 9.4735e-04
Validation auc = 0.631455
Epoch 40
Validation auc = 0.652582
Epoch 41
Validation auc = 0.652113
Epoch 42
Validation auc = 0.652582
Epoch 43
Validation auc = 0.649296
Epoch 44
Loss = 6.5477e-01, PNorm = 1.4635, GNorm = 8.6677, lr_0 = 9.3925e-04
Validation auc = 0.647418
Epoch 45
Validation auc = 0.648357
Epoch 46
Validation auc = 0.642254
Epoch 47
Validation auc = 0.649765
Epoch 48
Validation auc = 0.650704
Epoch 49
Loss = 6.5148e-01, PNorm = 1.4737, GNorm = 2.2508, lr_0 = 9.3122e-04
Validation auc = 0.653991
Epoch 50
Validation auc = 0.653521
Epoch 51
Validation auc = 0.649296
Epoch 52
Validation auc = 0.646948
Epoch 53
Validation auc = 0.653521
Epoch 54
Loss = 6.3232e-01, PNorm = 1.4837, GNorm = 3.7184, lr_0 = 9.2326e-04
Validation auc = 0.653991
Epoch 55
Validation auc = 0.651174
Epoch 56
Validation auc = 0.652582
Epoch 57
Validation auc = 0.649296
Epoch 58
Validation auc = 0.635211
Epoch 59
Loss = 6.9187e-01, PNorm = 1.4947, GNorm = 4.2505, lr_0 = 9.1537e-04
Validation auc = 0.638498
Epoch 60
Validation auc = 0.638028
Epoch 61
Validation auc = 0.646009
Epoch 62
Validation auc = 0.641784
Epoch 63
Validation auc = 0.641784
Epoch 64
Loss = 6.2390e-01, PNorm = 1.5069, GNorm = 3.5178, lr_0 = 9.0754e-04
Validation auc = 0.639906
Epoch 65
Validation auc = 0.638498
Epoch 66
Validation auc = 0.634742
Epoch 67
Validation auc = 0.636620
Epoch 68
Validation auc = 0.638967
Epoch 69
Loss = 6.4042e-01, PNorm = 1.5201, GNorm = 2.9448, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.640845
Epoch 71
Validation auc = 0.642723
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.642254
Epoch 74
Loss = 5.3469e-01, PNorm = 1.5349, GNorm = 3.7440, lr_0 = 8.9209e-04
Validation auc = 0.639906
Epoch 75
Validation auc = 0.638967
Epoch 76
Validation auc = 0.642254
Epoch 77
Validation auc = 0.642723
Epoch 78
Validation auc = 0.647887
Epoch 79
Loss = 5.4584e-01, PNorm = 1.5498, GNorm = 3.2190, lr_0 = 8.8447e-04
Validation auc = 0.650704
Epoch 80
Validation auc = 0.656338
Epoch 81
Validation auc = 0.657277
Epoch 82
Validation auc = 0.657277
Epoch 83
Validation auc = 0.658216
Epoch 84
Loss = 5.6912e-01, PNorm = 1.5657, GNorm = 6.0016, lr_0 = 8.7691e-04
Validation auc = 0.655399
Epoch 85
Validation auc = 0.652582
Epoch 86
Validation auc = 0.651643
Epoch 87
Validation auc = 0.648826
Epoch 88
Validation auc = 0.642723
Epoch 89
Loss = 6.0589e-01, PNorm = 1.5800, GNorm = 9.8105, lr_0 = 8.6941e-04
Validation auc = 0.638028
Epoch 90
Validation auc = 0.637089
Epoch 91
Validation auc = 0.635211
Epoch 92
Validation auc = 0.640376
Epoch 93
Validation auc = 0.634742
Epoch 94
Loss = 5.8899e-01, PNorm = 1.5949, GNorm = 4.0679, lr_0 = 8.6198e-04
Validation auc = 0.628638
Epoch 95
Validation auc = 0.628169
Epoch 96
Validation auc = 0.629577
Epoch 97
Validation auc = 0.634272
Epoch 98
Validation auc = 0.634272
Epoch 99
Loss = 6.4498e-01, PNorm = 1.6095, GNorm = 3.6033, lr_0 = 8.5461e-04
Validation auc = 0.636620
Epoch 100
Validation auc = 0.635681
Epoch 101
Validation auc = 0.638028
Epoch 102
Validation auc = 0.640845
Epoch 103
Validation auc = 0.648826
Epoch 104
Loss = 5.0838e-01, PNorm = 1.6245, GNorm = 5.5436, lr_0 = 8.4730e-04
Validation auc = 0.649296
Epoch 105
Validation auc = 0.649296
Epoch 106
Validation auc = 0.646948
Epoch 107
Validation auc = 0.645540
Epoch 108
Validation auc = 0.647887
Epoch 109
Loss = 6.0135e-01, PNorm = 1.6385, GNorm = 10.0876, lr_0 = 8.4006e-04
Validation auc = 0.653991
Epoch 110
Validation auc = 0.655869
Epoch 111
Validation auc = 0.653052
Epoch 112
Validation auc = 0.648357
Epoch 113
Validation auc = 0.644131
Epoch 114
Loss = 5.5959e-01, PNorm = 1.6550, GNorm = 2.1901, lr_0 = 8.3288e-04
Validation auc = 0.641315
Epoch 115
Validation auc = 0.641784
Epoch 116
Validation auc = 0.649296
Epoch 117
Validation auc = 0.650235
Epoch 118
Validation auc = 0.649296
Epoch 119
Loss = 4.8686e-01, PNorm = 1.6699, GNorm = 7.3992, lr_0 = 8.2576e-04
Validation auc = 0.640845
Epoch 120
Validation auc = 0.638498
Epoch 121
Validation auc = 0.638967
Epoch 122
Validation auc = 0.634742
Epoch 123
Validation auc = 0.629577
Epoch 124
Loss = 5.3711e-01, PNorm = 1.6842, GNorm = 4.6572, lr_0 = 8.1870e-04
Validation auc = 0.625352
Epoch 125
Validation auc = 0.622066
Epoch 126
Validation auc = 0.623474
Epoch 127
Validation auc = 0.621596
Epoch 128
Validation auc = 0.624413
Epoch 129
Loss = 5.3962e-01, PNorm = 1.7003, GNorm = 6.6183, lr_0 = 8.1170e-04
Validation auc = 0.630047
Epoch 130
Validation auc = 0.627700
Epoch 131
Validation auc = 0.623474
Epoch 132
Validation auc = 0.622066
Epoch 133
Validation auc = 0.623005
Epoch 134
Loss = 4.9323e-01, PNorm = 1.7170, GNorm = 2.1253, lr_0 = 8.0476e-04
Validation auc = 0.618779
Epoch 135
Validation auc = 0.619718
Epoch 136
Validation auc = 0.616901
Epoch 137
Validation auc = 0.617371
Epoch 138
Validation auc = 0.623474
Epoch 139
Loss = 4.7290e-01, PNorm = 1.7348, GNorm = 6.8837, lr_0 = 7.9788e-04
Validation auc = 0.625352
Epoch 140
Validation auc = 0.621596
Epoch 141
Validation auc = 0.611268
Epoch 142
Validation auc = 0.610329
Epoch 143
Validation auc = 0.611268
Epoch 144
Loss = 5.6028e-01, PNorm = 1.7492, GNorm = 10.1114, lr_0 = 7.9106e-04
Validation auc = 0.624883
Epoch 145
Validation auc = 0.631925
Epoch 146
Validation auc = 0.630047
Epoch 147
Validation auc = 0.624413
Epoch 148
Validation auc = 0.620188
Epoch 149
Loss = 4.8610e-01, PNorm = 1.7644, GNorm = 2.6663, lr_0 = 7.8430e-04
Validation auc = 0.615962
Epoch 150
Validation auc = 0.619718
Epoch 151
Validation auc = 0.621127
Epoch 152
Validation auc = 0.627700
Epoch 153
Validation auc = 0.627230
Epoch 154
Loss = 5.3185e-01, PNorm = 1.7813, GNorm = 5.8497, lr_0 = 7.7759e-04
Validation auc = 0.621596
Epoch 155
Validation auc = 0.621127
Epoch 156
Validation auc = 0.623944
Epoch 157
Validation auc = 0.622066
Epoch 158
Validation auc = 0.621596
Epoch 159
Loss = 5.3777e-01, PNorm = 1.7987, GNorm = 2.7051, lr_0 = 7.7095e-04
Validation auc = 0.625352
Epoch 160
Validation auc = 0.630986
Epoch 161
Validation auc = 0.632394
Epoch 162
Validation auc = 0.628169
Epoch 163
Validation auc = 0.622066
Epoch 164
Loss = 5.5631e-01, PNorm = 1.8151, GNorm = 2.2916, lr_0 = 7.6436e-04
Validation auc = 0.626291
Epoch 165
Validation auc = 0.630516
Epoch 166
Validation auc = 0.633803
Epoch 167
Validation auc = 0.631455
Epoch 168
Validation auc = 0.626291
Epoch 169
Loss = 5.4654e-01, PNorm = 1.8315, GNorm = 3.1377, lr_0 = 7.5782e-04
Validation auc = 0.621127
Epoch 170
Validation auc = 0.618310
Epoch 171
Validation auc = 0.612676
Epoch 172
Validation auc = 0.606573
Epoch 173
Validation auc = 0.608920
Epoch 174
Loss = 4.8314e-01, PNorm = 1.8448, GNorm = 8.5251, lr_0 = 7.5134e-04
Validation auc = 0.624413
Epoch 175
Validation auc = 0.629108
Epoch 176
Validation auc = 0.626761
Epoch 177
Validation auc = 0.618310
Epoch 178
Validation auc = 0.611737
Epoch 179
Loss = 5.5229e-01, PNorm = 1.8599, GNorm = 12.6957, lr_0 = 7.4492e-04
Validation auc = 0.612207
Epoch 180
Validation auc = 0.624413
Epoch 181
Validation auc = 0.626291
Epoch 182
Validation auc = 0.625352
Epoch 183
Validation auc = 0.624413
Epoch 184
Loss = 4.5125e-01, PNorm = 1.8768, GNorm = 6.7077, lr_0 = 7.3855e-04
Validation auc = 0.623474
Epoch 185
Validation auc = 0.623005
Epoch 186
Validation auc = 0.622535
Epoch 187
Validation auc = 0.623005
Epoch 188
Validation auc = 0.623944
Epoch 189
Loss = 5.2748e-01, PNorm = 1.8913, GNorm = 2.0649, lr_0 = 7.3224e-04
Validation auc = 0.623944
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.623944
Epoch 192
Validation auc = 0.623944
Epoch 193
Validation auc = 0.623005
Epoch 194
Loss = 5.0230e-01, PNorm = 1.9070, GNorm = 4.0767, lr_0 = 7.2598e-04
Validation auc = 0.621596
Epoch 195
Validation auc = 0.622535
Epoch 196
Validation auc = 0.621127
Epoch 197
Validation auc = 0.622066
Epoch 198
Validation auc = 0.622066
Epoch 199
Loss = 5.0119e-01, PNorm = 1.9223, GNorm = 4.3186, lr_0 = 7.1977e-04
Validation auc = 0.623005
Epoch 200
Validation auc = 0.620188
Epoch 201
Validation auc = 0.622535
Epoch 202
Validation auc = 0.625822
Epoch 203
Validation auc = 0.630047
Epoch 204
Loss = 4.6681e-01, PNorm = 1.9378, GNorm = 5.7504, lr_0 = 7.1362e-04
Validation auc = 0.630047
Epoch 205
Validation auc = 0.625352
Epoch 206
Validation auc = 0.616432
Epoch 207
Validation auc = 0.614085
Epoch 208
Validation auc = 0.616432
Epoch 209
Loss = 4.8262e-01, PNorm = 1.9509, GNorm = 2.3205, lr_0 = 7.0752e-04
Validation auc = 0.620188
Epoch 210
Validation auc = 0.621127
Epoch 211
Validation auc = 0.620657
Epoch 212
Validation auc = 0.620188
Epoch 213
Validation auc = 0.617840
Epoch 214
Loss = 5.0314e-01, PNorm = 1.9636, GNorm = 3.7614, lr_0 = 7.0147e-04
Validation auc = 0.618779
Epoch 215
Validation auc = 0.624413
Epoch 216
Validation auc = 0.625822
Epoch 217
Validation auc = 0.627230
Epoch 218
Validation auc = 0.626291
Epoch 219
Loss = 4.7672e-01, PNorm = 1.9752, GNorm = 1.5886, lr_0 = 6.9548e-04
Validation auc = 0.625822
Epoch 220
Validation auc = 0.629108
Epoch 221
Validation auc = 0.632864
Epoch 222
Validation auc = 0.628638
Epoch 223
Validation auc = 0.623944
Epoch 224
Loss = 5.0140e-01, PNorm = 1.9884, GNorm = 3.9429, lr_0 = 6.8953e-04
Validation auc = 0.618310
Epoch 225
Validation auc = 0.612207
Epoch 226
Validation auc = 0.616901
Epoch 227
Validation auc = 0.619249
Epoch 228
Validation auc = 0.618310
Epoch 229
Loss = 4.6945e-01, PNorm = 2.0016, GNorm = 1.7480, lr_0 = 6.8364e-04
Validation auc = 0.619249
Epoch 230
Validation auc = 0.627700
Epoch 231
Validation auc = 0.627230
Epoch 232
Validation auc = 0.614554
Epoch 233
Validation auc = 0.614085
Epoch 234
Loss = 4.5319e-01, PNorm = 2.0157, GNorm = 2.2302, lr_0 = 6.7779e-04
Validation auc = 0.615493
Epoch 235
Validation auc = 0.614085
Epoch 236
Validation auc = 0.613615
Epoch 237
Validation auc = 0.610329
Epoch 238
Validation auc = 0.614554
Epoch 239
Loss = 5.5543e-01, PNorm = 2.0304, GNorm = 4.0976, lr_0 = 6.7200e-04
Validation auc = 0.618310
Epoch 240
Validation auc = 0.616901
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.616901
Epoch 243
Validation auc = 0.620188
Epoch 244
Loss = 4.6077e-01, PNorm = 2.0444, GNorm = 2.0932, lr_0 = 6.6625e-04
Validation auc = 0.615962
Epoch 245
Validation auc = 0.614085
Epoch 246
Validation auc = 0.614554
Epoch 247
Validation auc = 0.614554
Epoch 248
Validation auc = 0.614554
Epoch 249
Loss = 3.7316e-01, PNorm = 2.0575, GNorm = 2.2499, lr_0 = 6.6056e-04
Validation auc = 0.615962
Epoch 250
Validation auc = 0.611737
Epoch 251
Validation auc = 0.611268
Epoch 252
Validation auc = 0.609859
Epoch 253
Validation auc = 0.606103
Epoch 254
Loss = 4.5584e-01, PNorm = 2.0734, GNorm = 1.9323, lr_0 = 6.5491e-04
Validation auc = 0.603756
Epoch 255
Validation auc = 0.604225
Epoch 256
Validation auc = 0.611737
Epoch 257
Validation auc = 0.616432
Epoch 258
Validation auc = 0.609859
Epoch 259
Loss = 4.7913e-01, PNorm = 2.0878, GNorm = 4.3173, lr_0 = 6.4931e-04
Validation auc = 0.603286
Epoch 260
Validation auc = 0.583568
Epoch 261
Validation auc = 0.584507
Epoch 262
Validation auc = 0.603286
Epoch 263
Validation auc = 0.612207
Epoch 264
Loss = 5.4076e-01, PNorm = 2.1027, GNorm = 3.4054, lr_0 = 6.4376e-04
Validation auc = 0.619249
Epoch 265
Validation auc = 0.621596
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.601878
Epoch 268
Validation auc = 0.589202
Epoch 269
Loss = 4.9927e-01, PNorm = 2.1162, GNorm = 18.1983, lr_0 = 6.3826e-04
Validation auc = 0.598592
Epoch 270
Validation auc = 0.615023
Epoch 271
Validation auc = 0.621596
Epoch 272
Validation auc = 0.620188
Epoch 273
Validation auc = 0.612676
Epoch 274
Loss = 4.8956e-01, PNorm = 2.1308, GNorm = 5.0171, lr_0 = 6.3280e-04
Validation auc = 0.600469
Epoch 275
Validation auc = 0.596244
Epoch 276
Validation auc = 0.600469
Epoch 277
Validation auc = 0.617840
Epoch 278
Validation auc = 0.623474
Epoch 279
Loss = 4.5735e-01, PNorm = 2.1453, GNorm = 1.9631, lr_0 = 6.2739e-04
Validation auc = 0.623944
Epoch 280
Validation auc = 0.625352
Epoch 281
Validation auc = 0.618779
Epoch 282
Validation auc = 0.615023
Epoch 283
Validation auc = 0.616432
Epoch 284
Loss = 4.2443e-01, PNorm = 2.1609, GNorm = 1.6603, lr_0 = 6.2203e-04
Validation auc = 0.621596
Epoch 285
Validation auc = 0.626761
Epoch 286
Validation auc = 0.631455
Epoch 287
Validation auc = 0.631925
Epoch 288
Validation auc = 0.630516
Epoch 289
Loss = 4.4061e-01, PNorm = 2.1744, GNorm = 2.3760, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.611268
Epoch 291
Validation auc = 0.610798
Epoch 292
Validation auc = 0.613146
Epoch 293
Validation auc = 0.613146
Epoch 294
Loss = 4.1185e-01, PNorm = 2.1870, GNorm = 3.5609, lr_0 = 6.1144e-04
Validation auc = 0.608451
Epoch 295
Validation auc = 0.613615
Epoch 296
Validation auc = 0.614554
Epoch 297
Validation auc = 0.620188
Epoch 298
Validation auc = 0.624883
Epoch 299
Loss = 4.0083e-01, PNorm = 2.2016, GNorm = 5.2025, lr_0 = 6.0621e-04
Validation auc = 0.620188
Model 0 best validation auc = 0.667136 on epoch 29
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.738712
Ensemble test auc = 0.738712
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.448826
Epoch 1
Validation auc = 0.529577
Epoch 2
Validation auc = 0.601408
Epoch 3
Validation auc = 0.622066
Epoch 4
Loss = 8.7747e-01, PNorm = 1.4290, GNorm = 11.6400, lr_0 = 6.5000e-04
Validation auc = 0.625352
Epoch 5
Validation auc = 0.623944
Epoch 6
Validation auc = 0.601408
Epoch 7
Validation auc = 0.571831
Epoch 8
Validation auc = 0.535211
Epoch 9
Loss = 7.5734e-01, PNorm = 1.4279, GNorm = 21.6296, lr_0 = 9.9743e-04
Validation auc = 0.562911
Epoch 10
Validation auc = 0.630047
Epoch 11
Validation auc = 0.638498
Epoch 12
Validation auc = 0.641784
Epoch 13
Validation auc = 0.642254
Epoch 14
Loss = 7.4017e-01, PNorm = 1.4296, GNorm = 6.4194, lr_0 = 9.8890e-04
Validation auc = 0.626291
Epoch 15
Validation auc = 0.582629
Epoch 16
Validation auc = 0.593427
Epoch 17
Validation auc = 0.633803
Epoch 18
Validation auc = 0.649296
Epoch 19
Loss = 6.4545e-01, PNorm = 1.4342, GNorm = 4.6084, lr_0 = 9.8045e-04
Validation auc = 0.657277
Epoch 20
Validation auc = 0.664789
Epoch 21
Validation auc = 0.669014
Epoch 22
Validation auc = 0.665728
Epoch 23
Validation auc = 0.656338
Epoch 24
Loss = 6.8967e-01, PNorm = 1.4400, GNorm = 8.3603, lr_0 = 9.7207e-04
Validation auc = 0.663380
Epoch 25
Validation auc = 0.666667
Epoch 26
Validation auc = 0.670423
Epoch 27
Validation auc = 0.670423
Epoch 28
Validation auc = 0.668545
Epoch 29
Loss = 6.6099e-01, PNorm = 1.4469, GNorm = 3.8109, lr_0 = 9.6376e-04
Validation auc = 0.660563
Epoch 30
Validation auc = 0.656808
Epoch 31
Validation auc = 0.653052
Epoch 32
Validation auc = 0.652113
Epoch 33
Validation auc = 0.649765
Epoch 34
Loss = 6.7488e-01, PNorm = 1.4560, GNorm = 9.4243, lr_0 = 9.5552e-04
Validation auc = 0.650235
Epoch 35
Validation auc = 0.644601
Epoch 36
Validation auc = 0.641315
Epoch 37
Validation auc = 0.641315
Epoch 38
Validation auc = 0.645540
Epoch 39
Loss = 6.3886e-01, PNorm = 1.4666, GNorm = 7.9414, lr_0 = 9.4735e-04
Validation auc = 0.646479
Epoch 40
Validation auc = 0.644601
Epoch 41
Validation auc = 0.645070
Epoch 42
Validation auc = 0.646479
Epoch 43
Validation auc = 0.638498
Epoch 44
Loss = 6.5562e-01, PNorm = 1.4799, GNorm = 13.9690, lr_0 = 9.3925e-04
Validation auc = 0.636150
Epoch 45
Validation auc = 0.653052
Epoch 46
Validation auc = 0.659155
Epoch 47
Validation auc = 0.657746
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 7.2345e-01, PNorm = 1.4949, GNorm = 3.6937, lr_0 = 9.3122e-04
Validation auc = 0.652582
Epoch 50
Validation auc = 0.641784
Epoch 51
Validation auc = 0.645540
Epoch 52
Validation auc = 0.653521
Epoch 53
Validation auc = 0.659155
Epoch 54
Loss = 5.6287e-01, PNorm = 1.5111, GNorm = 4.3445, lr_0 = 9.2326e-04
Validation auc = 0.659155
Epoch 55
Validation auc = 0.657746
Epoch 56
Validation auc = 0.659624
Epoch 57
Validation auc = 0.655869
Epoch 58
Validation auc = 0.659155
Epoch 59
Loss = 6.4545e-01, PNorm = 1.5265, GNorm = 12.4395, lr_0 = 9.1537e-04
Validation auc = 0.662911
Epoch 60
Validation auc = 0.661502
Epoch 61
Validation auc = 0.656338
Epoch 62
Validation auc = 0.654460
Epoch 63
Validation auc = 0.657746
Epoch 64
Loss = 5.4086e-01, PNorm = 1.5412, GNorm = 3.2408, lr_0 = 9.0754e-04
Validation auc = 0.659155
Epoch 65
Validation auc = 0.659624
Epoch 66
Validation auc = 0.657277
Epoch 67
Validation auc = 0.658685
Epoch 68
Validation auc = 0.655869
Epoch 69
Loss = 6.9216e-01, PNorm = 1.5551, GNorm = 8.7539, lr_0 = 8.9978e-04
Validation auc = 0.654460
Epoch 70
Validation auc = 0.652113
Epoch 71
Validation auc = 0.646948
Epoch 72
Validation auc = 0.643192
Epoch 73
Validation auc = 0.639437
Epoch 74
Loss = 5.2329e-01, PNorm = 1.5695, GNorm = 5.2800, lr_0 = 8.9209e-04
Validation auc = 0.634742
Epoch 75
Validation auc = 0.625352
Epoch 76
Validation auc = 0.625352
Epoch 77
Validation auc = 0.629108
Epoch 78
Validation auc = 0.638028
Epoch 79
Loss = 5.6018e-01, PNorm = 1.5831, GNorm = 5.7023, lr_0 = 8.8447e-04
Validation auc = 0.637089
Epoch 80
Validation auc = 0.631925
Epoch 81
Validation auc = 0.629108
Epoch 82
Validation auc = 0.628638
Epoch 83
Validation auc = 0.630986
Epoch 84
Loss = 5.5772e-01, PNorm = 1.5975, GNorm = 2.2552, lr_0 = 8.7691e-04
Validation auc = 0.636150
Epoch 85
Validation auc = 0.637559
Epoch 86
Validation auc = 0.638028
Epoch 87
Validation auc = 0.642254
Epoch 88
Validation auc = 0.640376
Epoch 89
Loss = 5.7159e-01, PNorm = 1.6126, GNorm = 4.0034, lr_0 = 8.6941e-04
Validation auc = 0.643192
Epoch 90
Validation auc = 0.644601
Epoch 91
Validation auc = 0.643192
Epoch 92
Validation auc = 0.646479
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.8491e-01, PNorm = 1.6292, GNorm = 7.3193, lr_0 = 8.6198e-04
Validation auc = 0.637089
Epoch 95
Validation auc = 0.645070
Epoch 96
Validation auc = 0.645540
Epoch 97
Validation auc = 0.647418
Epoch 98
Validation auc = 0.649296
Epoch 99
Loss = 6.8677e-01, PNorm = 1.6481, GNorm = 5.1562, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648357
Epoch 101
Validation auc = 0.648357
Epoch 102
Validation auc = 0.650704
Epoch 103
Validation auc = 0.650235
Epoch 104
Loss = 5.3923e-01, PNorm = 1.6638, GNorm = 2.8457, lr_0 = 8.4730e-04
Validation auc = 0.649765
Epoch 105
Validation auc = 0.648826
Epoch 106
Validation auc = 0.644601
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.637089
Epoch 109
Loss = 5.4007e-01, PNorm = 1.6794, GNorm = 8.5800, lr_0 = 8.4006e-04
Validation auc = 0.639437
Epoch 110
Validation auc = 0.635681
Epoch 111
Validation auc = 0.630986
Epoch 112
Validation auc = 0.626291
Epoch 113
Validation auc = 0.625352
Epoch 114
Loss = 6.5116e-01, PNorm = 1.6975, GNorm = 6.2920, lr_0 = 8.3288e-04
Validation auc = 0.622535
Epoch 115
Validation auc = 0.620657
Epoch 116
Validation auc = 0.618779
Epoch 117
Validation auc = 0.624413
Epoch 118
Validation auc = 0.628169
Epoch 119
Loss = 5.1446e-01, PNorm = 1.7162, GNorm = 3.7998, lr_0 = 8.2576e-04
Validation auc = 0.624883
Epoch 120
Validation auc = 0.619249
Epoch 121
Validation auc = 0.615023
Epoch 122
Validation auc = 0.611268
Epoch 123
Validation auc = 0.623005
Epoch 124
Loss = 5.2709e-01, PNorm = 1.7349, GNorm = 3.1369, lr_0 = 8.1870e-04
Validation auc = 0.629108
Epoch 125
Validation auc = 0.629108
Epoch 126
Validation auc = 0.618779
Epoch 127
Validation auc = 0.613615
Epoch 128
Validation auc = 0.616432
Epoch 129
Loss = 5.0650e-01, PNorm = 1.7539, GNorm = 3.6746, lr_0 = 8.1170e-04
Validation auc = 0.624413
Epoch 130
Validation auc = 0.621127
Epoch 131
Validation auc = 0.612676
Epoch 132
Validation auc = 0.606573
Epoch 133
Validation auc = 0.603756
Epoch 134
Loss = 4.4230e-01, PNorm = 1.7730, GNorm = 2.3606, lr_0 = 8.0476e-04
Validation auc = 0.606103
Epoch 135
Validation auc = 0.615023
Epoch 136
Validation auc = 0.617840
Epoch 137
Validation auc = 0.629108
Epoch 138
Validation auc = 0.629108
Epoch 139
Loss = 4.2597e-01, PNorm = 1.7913, GNorm = 6.6244, lr_0 = 7.9788e-04
Validation auc = 0.623005
Epoch 140
Validation auc = 0.611268
Epoch 141
Validation auc = 0.608920
Epoch 142
Validation auc = 0.616432
Epoch 143
Validation auc = 0.622535
Epoch 144
Loss = 5.1468e-01, PNorm = 1.8116, GNorm = 4.2343, lr_0 = 7.9106e-04
Validation auc = 0.618779
Epoch 145
Validation auc = 0.616901
Epoch 146
Validation auc = 0.616901
Epoch 147
Validation auc = 0.622066
Epoch 148
Validation auc = 0.623944
Epoch 149
Loss = 4.3519e-01, PNorm = 1.8305, GNorm = 1.6552, lr_0 = 7.8430e-04
Validation auc = 0.621127
Epoch 150
Validation auc = 0.616432
Epoch 151
Validation auc = 0.609390
Epoch 152
Validation auc = 0.614554
Epoch 153
Validation auc = 0.624883
Epoch 154
Loss = 5.4260e-01, PNorm = 1.8494, GNorm = 9.4148, lr_0 = 7.7759e-04
Validation auc = 0.622066
Epoch 155
Validation auc = 0.607981
Epoch 156
Validation auc = 0.605164
Epoch 157
Validation auc = 0.608451
Epoch 158
Validation auc = 0.618310
Epoch 159
Loss = 5.0708e-01, PNorm = 1.8658, GNorm = 9.6305, lr_0 = 7.7095e-04
Validation auc = 0.622066
Epoch 160
Validation auc = 0.622066
Epoch 161
Validation auc = 0.619718
Epoch 162
Validation auc = 0.607042
Epoch 163
Validation auc = 0.607981
Epoch 164
Loss = 5.2964e-01, PNorm = 1.8824, GNorm = 10.0716, lr_0 = 7.6436e-04
Validation auc = 0.609859
Epoch 165
Validation auc = 0.616432
Epoch 166
Validation auc = 0.622535
Epoch 167
Validation auc = 0.624413
Epoch 168
Validation auc = 0.618779
Epoch 169
Loss = 4.4706e-01, PNorm = 1.8999, GNorm = 3.3576, lr_0 = 7.5782e-04
Validation auc = 0.613146
Epoch 170
Validation auc = 0.605164
Epoch 171
Validation auc = 0.601408
Epoch 172
Validation auc = 0.601408
Epoch 173
Validation auc = 0.607042
Epoch 174
Loss = 4.6437e-01, PNorm = 1.9183, GNorm = 5.4743, lr_0 = 7.5134e-04
Validation auc = 0.612676
Epoch 175
Validation auc = 0.610329
Epoch 176
Validation auc = 0.605164
Epoch 177
Validation auc = 0.602817
Epoch 178
Validation auc = 0.604695
Epoch 179
Loss = 5.7599e-01, PNorm = 1.9354, GNorm = 4.2680, lr_0 = 7.4492e-04
Validation auc = 0.604225
Epoch 180
Validation auc = 0.612207
Epoch 181
Validation auc = 0.615023
Epoch 182
Validation auc = 0.616432
Epoch 183
Validation auc = 0.618310
Epoch 184
Loss = 4.3760e-01, PNorm = 1.9507, GNorm = 7.3285, lr_0 = 7.3855e-04
Validation auc = 0.617840
Epoch 185
Validation auc = 0.619718
Epoch 186
Validation auc = 0.619718
Epoch 187
Validation auc = 0.619249
Epoch 188
Validation auc = 0.615023
Epoch 189
Loss = 5.7545e-01, PNorm = 1.9646, GNorm = 5.5943, lr_0 = 7.3224e-04
Validation auc = 0.622535
Epoch 190
Validation auc = 0.628638
Epoch 191
Validation auc = 0.633333
Epoch 192
Validation auc = 0.630986
Epoch 193
Validation auc = 0.622066
Epoch 194
Loss = 4.9667e-01, PNorm = 1.9789, GNorm = 11.7837, lr_0 = 7.2598e-04
Validation auc = 0.614554
Epoch 195
Validation auc = 0.609390
Epoch 196
Validation auc = 0.619718
Epoch 197
Validation auc = 0.622535
Epoch 198
Validation auc = 0.624413
Epoch 199
Loss = 5.4778e-01, PNorm = 1.9945, GNorm = 5.9563, lr_0 = 7.1977e-04
Validation auc = 0.620188
Epoch 200
Validation auc = 0.612676
Epoch 201
Validation auc = 0.607512
Epoch 202
Validation auc = 0.606103
Epoch 203
Validation auc = 0.609390
Epoch 204
Loss = 4.4265e-01, PNorm = 2.0100, GNorm = 3.2897, lr_0 = 7.1362e-04
Validation auc = 0.618310
Epoch 205
Validation auc = 0.622066
Epoch 206
Validation auc = 0.618310
Epoch 207
Validation auc = 0.607512
Epoch 208
Validation auc = 0.592019
Epoch 209
Loss = 5.0472e-01, PNorm = 2.0267, GNorm = 3.6067, lr_0 = 7.0752e-04
Validation auc = 0.599531
Epoch 210
Validation auc = 0.613146
Epoch 211
Validation auc = 0.614554
Epoch 212
Validation auc = 0.616432
Epoch 213
Validation auc = 0.607981
Epoch 214
Loss = 4.0920e-01, PNorm = 2.0410, GNorm = 7.2328, lr_0 = 7.0147e-04
Validation auc = 0.601408
Epoch 215
Validation auc = 0.600469
Epoch 216
Validation auc = 0.602347
Epoch 217
Validation auc = 0.614085
Epoch 218
Validation auc = 0.623005
Epoch 219
Loss = 5.1532e-01, PNorm = 2.0537, GNorm = 4.2836, lr_0 = 6.9548e-04
Validation auc = 0.630516
Epoch 220
Validation auc = 0.630047
Epoch 221
Validation auc = 0.624883
Epoch 222
Validation auc = 0.615493
Epoch 223
Validation auc = 0.615962
Epoch 224
Loss = 4.7181e-01, PNorm = 2.0676, GNorm = 3.9062, lr_0 = 6.8953e-04
Validation auc = 0.620657
Epoch 225
Validation auc = 0.626291
Epoch 226
Validation auc = 0.623944
Epoch 227
Validation auc = 0.617840
Epoch 228
Validation auc = 0.609859
Epoch 229
Loss = 4.5178e-01, PNorm = 2.0819, GNorm = 11.4126, lr_0 = 6.8364e-04
Validation auc = 0.594836
Epoch 230
Validation auc = 0.612207
Epoch 231
Validation auc = 0.620188
Epoch 232
Validation auc = 0.628169
Epoch 233
Validation auc = 0.630986
Epoch 234
Loss = 4.4684e-01, PNorm = 2.0960, GNorm = 5.5317, lr_0 = 6.7779e-04
Validation auc = 0.623474
Epoch 235
Validation auc = 0.612676
Epoch 236
Validation auc = 0.601878
Epoch 237
Validation auc = 0.596244
Epoch 238
Validation auc = 0.608451
Epoch 239
Loss = 4.3306e-01, PNorm = 2.1094, GNorm = 2.1902, lr_0 = 6.7200e-04
Validation auc = 0.617840
Epoch 240
Validation auc = 0.619718
Epoch 241
Validation auc = 0.616432
Epoch 242
Validation auc = 0.611737
Epoch 243
Validation auc = 0.607042
Epoch 244
Loss = 4.5992e-01, PNorm = 2.1232, GNorm = 10.5495, lr_0 = 6.6625e-04
Validation auc = 0.603756
Epoch 245
Validation auc = 0.604225
Epoch 246
Validation auc = 0.605634
Epoch 247
Validation auc = 0.607981
Epoch 248
Validation auc = 0.604225
Epoch 249
Loss = 4.4883e-01, PNorm = 2.1372, GNorm = 3.6986, lr_0 = 6.6056e-04
Validation auc = 0.601878
Epoch 250
Validation auc = 0.602817
Epoch 251
Validation auc = 0.607042
Epoch 252
Validation auc = 0.611737
Epoch 253
Validation auc = 0.608451
Epoch 254
Loss = 3.7876e-01, PNorm = 2.1496, GNorm = 3.9989, lr_0 = 6.5491e-04
Validation auc = 0.595775
Epoch 255
Validation auc = 0.591080
Epoch 256
Validation auc = 0.599531
Epoch 257
Validation auc = 0.604225
Epoch 258
Validation auc = 0.607981
Epoch 259
Loss = 4.3806e-01, PNorm = 2.1641, GNorm = 1.9899, lr_0 = 6.4931e-04
Validation auc = 0.611737
Epoch 260
Validation auc = 0.608920
Epoch 261
Validation auc = 0.605164
Epoch 262
Validation auc = 0.602817
Epoch 263
Validation auc = 0.606573
Epoch 264
Loss = 4.5648e-01, PNorm = 2.1774, GNorm = 2.6885, lr_0 = 6.4376e-04
Validation auc = 0.612676
Epoch 265
Validation auc = 0.610329
Epoch 266
Validation auc = 0.607512
Epoch 267
Validation auc = 0.606573
Epoch 268
Validation auc = 0.605634
Epoch 269
Loss = 4.1254e-01, PNorm = 2.1914, GNorm = 1.5003, lr_0 = 6.3826e-04
Validation auc = 0.609859
Epoch 270
Validation auc = 0.609859
Epoch 271
Validation auc = 0.612207
Epoch 272
Validation auc = 0.615493
Epoch 273
Validation auc = 0.615023
Epoch 274
Loss = 3.6474e-01, PNorm = 2.2062, GNorm = 2.9267, lr_0 = 6.3280e-04
Validation auc = 0.612676
Epoch 275
Validation auc = 0.613615
Epoch 276
Validation auc = 0.619718
Epoch 277
Validation auc = 0.620188
Epoch 278
Validation auc = 0.620188
Epoch 279
Loss = 4.6479e-01, PNorm = 2.2217, GNorm = 3.2680, lr_0 = 6.2739e-04
Validation auc = 0.619249
Epoch 280
Validation auc = 0.612676
Epoch 281
Validation auc = 0.608920
Epoch 282
Validation auc = 0.612676
Epoch 283
Validation auc = 0.619718
Epoch 284
Loss = 4.3319e-01, PNorm = 2.2364, GNorm = 11.6455, lr_0 = 6.2203e-04
Validation auc = 0.623944
Epoch 285
Validation auc = 0.623005
Epoch 286
Validation auc = 0.621596
Epoch 287
Validation auc = 0.617840
Epoch 288
Validation auc = 0.616432
Epoch 289
Loss = 4.2920e-01, PNorm = 2.2504, GNorm = 2.1937, lr_0 = 6.1671e-04
Validation auc = 0.617840
Epoch 290
Validation auc = 0.615962
Epoch 291
Validation auc = 0.616432
Epoch 292
Validation auc = 0.616901
Epoch 293
Validation auc = 0.614085
Epoch 294
Loss = 4.3296e-01, PNorm = 2.2634, GNorm = 5.7647, lr_0 = 6.1144e-04
Validation auc = 0.616432
Epoch 295
Validation auc = 0.616432
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.616432
Epoch 298
Validation auc = 0.615023
Epoch 299
Loss = 4.9385e-01, PNorm = 2.2774, GNorm = 3.1794, lr_0 = 6.0621e-04
Validation auc = 0.611268
Model 0 best validation auc = 0.670423 on epoch 26
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.737508
Ensemble test auc = 0.737508
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,201
Moving model to cuda
Epoch 0
Validation auc = 0.445070
Epoch 1
Validation auc = 0.516432
Epoch 2
Validation auc = 0.592019
Epoch 3
Validation auc = 0.619718
Epoch 4
Loss = 8.6175e-01, PNorm = 1.4295, GNorm = 9.8903, lr_0 = 6.5000e-04
Validation auc = 0.621596
Epoch 5
Validation auc = 0.615962
Epoch 6
Validation auc = 0.602817
Epoch 7
Validation auc = 0.593427
Epoch 8
Validation auc = 0.609390
Epoch 9
Loss = 7.2887e-01, PNorm = 1.4293, GNorm = 5.1671, lr_0 = 9.9743e-04
Validation auc = 0.625352
Epoch 10
Validation auc = 0.627700
Epoch 11
Validation auc = 0.622066
Epoch 12
Validation auc = 0.619249
Epoch 13
Validation auc = 0.625352
Epoch 14
Loss = 6.2964e-01, PNorm = 1.4296, GNorm = 3.2417, lr_0 = 9.8890e-04
Validation auc = 0.635681
Epoch 15
Validation auc = 0.642254
Epoch 16
Validation auc = 0.644131
Epoch 17
Validation auc = 0.635681
Epoch 18
Validation auc = 0.608451
Epoch 19
Loss = 7.0285e-01, PNorm = 1.4324, GNorm = 15.1518, lr_0 = 9.8045e-04
Validation auc = 0.636150
Epoch 20
Validation auc = 0.658216
Epoch 21
Validation auc = 0.660094
Epoch 22
Validation auc = 0.661972
Epoch 23
Validation auc = 0.647418
Epoch 24
Loss = 6.9004e-01, PNorm = 1.4383, GNorm = 7.9876, lr_0 = 9.7207e-04
Validation auc = 0.608451
Epoch 25
Validation auc = 0.612207
Epoch 26
Validation auc = 0.649765
Epoch 27
Validation auc = 0.660563
Epoch 28
Validation auc = 0.658685
Epoch 29
Loss = 7.4691e-01, PNorm = 1.4464, GNorm = 14.1696, lr_0 = 9.6376e-04
Validation auc = 0.657277
Epoch 30
Validation auc = 0.648357
Epoch 31
Validation auc = 0.646009
Epoch 32
Validation auc = 0.646479
Epoch 33
Validation auc = 0.648357
Epoch 34
Loss = 5.7090e-01, PNorm = 1.4553, GNorm = 9.9850, lr_0 = 9.5552e-04
Validation auc = 0.652113
Epoch 35
Validation auc = 0.651174
Epoch 36
Validation auc = 0.648826
Epoch 37
Validation auc = 0.649296
Epoch 38
Validation auc = 0.646948
Epoch 39
Loss = 7.4363e-01, PNorm = 1.4665, GNorm = 7.4394, lr_0 = 9.4735e-04
Validation auc = 0.645540
Epoch 40
Validation auc = 0.646948
Epoch 41
Validation auc = 0.647887
Epoch 42
Validation auc = 0.645540
Epoch 43
Validation auc = 0.647418
Epoch 44
Loss = 6.1128e-01, PNorm = 1.4789, GNorm = 1.9874, lr_0 = 9.3925e-04
Validation auc = 0.644601
Epoch 45
Validation auc = 0.654930
Epoch 46
Validation auc = 0.657277
Epoch 47
Validation auc = 0.659624
Epoch 48
Validation auc = 0.659155
Epoch 49
Loss = 6.9178e-01, PNorm = 1.4937, GNorm = 7.2918, lr_0 = 9.3122e-04
Validation auc = 0.654930
Epoch 50
Validation auc = 0.657277
Epoch 51
Validation auc = 0.660094
Epoch 52
Validation auc = 0.660563
Epoch 53
Validation auc = 0.662441
Epoch 54
Loss = 5.7939e-01, PNorm = 1.5111, GNorm = 3.8258, lr_0 = 9.2326e-04
Validation auc = 0.660094
Epoch 55
Validation auc = 0.660563
Epoch 56
Validation auc = 0.660563
Epoch 57
Validation auc = 0.656808
Epoch 58
Validation auc = 0.656338
Epoch 59
Loss = 5.5960e-01, PNorm = 1.5282, GNorm = 2.7920, lr_0 = 9.1537e-04
Validation auc = 0.655869
Epoch 60
Validation auc = 0.652582
Epoch 61
Validation auc = 0.648826
Epoch 62
Validation auc = 0.649765
Epoch 63
Validation auc = 0.649296
Epoch 64
Loss = 5.7131e-01, PNorm = 1.5445, GNorm = 2.2971, lr_0 = 9.0754e-04
Validation auc = 0.646479
Epoch 65
Validation auc = 0.640845
Epoch 66
Validation auc = 0.623474
Epoch 67
Validation auc = 0.623944
Epoch 68
Validation auc = 0.631455
Epoch 69
Loss = 5.7218e-01, PNorm = 1.5610, GNorm = 15.7256, lr_0 = 8.9978e-04
Validation auc = 0.638498
Epoch 70
Validation auc = 0.635211
Epoch 71
Validation auc = 0.633803
Epoch 72
Validation auc = 0.626761
Epoch 73
Validation auc = 0.625822
Epoch 74
Loss = 5.6865e-01, PNorm = 1.5783, GNorm = 3.9537, lr_0 = 8.9209e-04
Validation auc = 0.632394
Epoch 75
Validation auc = 0.635681
Epoch 76
Validation auc = 0.638967
Epoch 77
Validation auc = 0.635211
Epoch 78
Validation auc = 0.632394
Epoch 79
Loss = 5.9813e-01, PNorm = 1.5936, GNorm = 5.3912, lr_0 = 8.8447e-04
Validation auc = 0.636150
Epoch 80
Validation auc = 0.636150
Epoch 81
Validation auc = 0.635681
Epoch 82
Validation auc = 0.636620
Epoch 83
Validation auc = 0.629577
Epoch 84
Loss = 5.4697e-01, PNorm = 1.6097, GNorm = 2.3019, lr_0 = 8.7691e-04
Validation auc = 0.629577
Epoch 85
Validation auc = 0.636150
Epoch 86
Validation auc = 0.635681
Epoch 87
Validation auc = 0.634742
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 5.1169e-01, PNorm = 1.6288, GNorm = 5.7475, lr_0 = 8.6941e-04
Validation auc = 0.633803
Epoch 90
Validation auc = 0.636150
Epoch 91
Validation auc = 0.641784
Epoch 92
Validation auc = 0.645540
Epoch 93
Validation auc = 0.644601
Epoch 94
Loss = 5.3058e-01, PNorm = 1.6460, GNorm = 5.0314, lr_0 = 8.6198e-04
Validation auc = 0.635211
Epoch 95
Validation auc = 0.630047
Epoch 96
Validation auc = 0.637559
Epoch 97
Validation auc = 0.646479
Epoch 98
Validation auc = 0.650235
Epoch 99
Loss = 5.9156e-01, PNorm = 1.6672, GNorm = 3.7639, lr_0 = 8.5461e-04
Validation auc = 0.651174
Epoch 100
Validation auc = 0.648826
Epoch 101
Validation auc = 0.642254
Epoch 102
Validation auc = 0.641784
Epoch 103
Validation auc = 0.641315
Epoch 104
Loss = 5.6042e-01, PNorm = 1.6870, GNorm = 3.3836, lr_0 = 8.4730e-04
Validation auc = 0.644131
Epoch 105
Validation auc = 0.643662
Epoch 106
Validation auc = 0.635681
Epoch 107
Validation auc = 0.630047
Epoch 108
Validation auc = 0.630986
Epoch 109
Loss = 5.1369e-01, PNorm = 1.7068, GNorm = 5.0888, lr_0 = 8.4006e-04
Validation auc = 0.632394
Epoch 110
Validation auc = 0.638028
Epoch 111
Validation auc = 0.638498
Epoch 112
Validation auc = 0.641315
Epoch 113
Validation auc = 0.647887
Epoch 114
Loss = 5.9683e-01, PNorm = 1.7247, GNorm = 6.4243, lr_0 = 8.3288e-04
Validation auc = 0.648826
Epoch 115
Validation auc = 0.646009
Epoch 116
Validation auc = 0.649765
Epoch 117
Validation auc = 0.652582
Epoch 118
Validation auc = 0.654930
Epoch 119
Loss = 5.2193e-01, PNorm = 1.7433, GNorm = 5.7873, lr_0 = 8.2576e-04
Validation auc = 0.649765
Epoch 120
Validation auc = 0.648826
Epoch 121
Validation auc = 0.646009
Epoch 122
Validation auc = 0.646948
Epoch 123
Validation auc = 0.650235
Epoch 124
Loss = 4.7757e-01, PNorm = 1.7618, GNorm = 3.1774, lr_0 = 8.1870e-04
Validation auc = 0.654460
Epoch 125
Validation auc = 0.651174
Epoch 126
Validation auc = 0.648826
Epoch 127
Validation auc = 0.644601
Epoch 128
Validation auc = 0.644601
Epoch 129
Loss = 5.0572e-01, PNorm = 1.7815, GNorm = 2.1676, lr_0 = 8.1170e-04
Validation auc = 0.648357
Epoch 130
Validation auc = 0.647418
Epoch 131
Validation auc = 0.646948
Epoch 132
Validation auc = 0.642254
Epoch 133
Validation auc = 0.642254
Epoch 134
Loss = 4.9536e-01, PNorm = 1.7994, GNorm = 7.9884, lr_0 = 8.0476e-04
Validation auc = 0.645070
Epoch 135
Validation auc = 0.646948
Epoch 136
Validation auc = 0.647887
Epoch 137
Validation auc = 0.642254
Epoch 138
Validation auc = 0.643192
Epoch 139
Loss = 4.3653e-01, PNorm = 1.8156, GNorm = 3.6865, lr_0 = 7.9788e-04
Validation auc = 0.642723
Epoch 140
Validation auc = 0.642723
Epoch 141
Validation auc = 0.640845
Epoch 142
Validation auc = 0.645070
Epoch 143
Validation auc = 0.641315
Epoch 144
Loss = 5.0451e-01, PNorm = 1.8323, GNorm = 10.1169, lr_0 = 7.9106e-04
Validation auc = 0.641315
Epoch 145
Validation auc = 0.639906
Epoch 146
Validation auc = 0.638967
Epoch 147
Validation auc = 0.637559
Epoch 148
Validation auc = 0.633333
Epoch 149
Loss = 4.9467e-01, PNorm = 1.8468, GNorm = 3.2730, lr_0 = 7.8430e-04
Validation auc = 0.633333
Epoch 150
Validation auc = 0.635211
Epoch 151
Validation auc = 0.634742
Epoch 152
Validation auc = 0.631925
Epoch 153
Validation auc = 0.631925
Epoch 154
Loss = 4.9852e-01, PNorm = 1.8632, GNorm = 3.9552, lr_0 = 7.7759e-04
Validation auc = 0.628638
Epoch 155
Validation auc = 0.623474
Epoch 156
Validation auc = 0.621596
Epoch 157
Validation auc = 0.624413
Epoch 158
Validation auc = 0.629108
Epoch 159
Loss = 5.4676e-01, PNorm = 1.8805, GNorm = 2.3784, lr_0 = 7.7095e-04
Validation auc = 0.631455
Epoch 160
Validation auc = 0.629108
Epoch 161
Validation auc = 0.625822
Epoch 162
Validation auc = 0.623005
Epoch 163
Validation auc = 0.632394
Epoch 164
Loss = 4.6790e-01, PNorm = 1.8961, GNorm = 5.2984, lr_0 = 7.6436e-04
Validation auc = 0.633333
Epoch 165
Validation auc = 0.634742
Epoch 166
Validation auc = 0.635681
Epoch 167
Validation auc = 0.634272
Epoch 168
Validation auc = 0.627230
Epoch 169
Loss = 4.9866e-01, PNorm = 1.9133, GNorm = 9.7473, lr_0 = 7.5782e-04
Validation auc = 0.623474
Epoch 170
Validation auc = 0.633333
Epoch 171
Validation auc = 0.638498
Epoch 172
Validation auc = 0.638498
Epoch 173
Validation auc = 0.639437
Epoch 174
Loss = 5.3776e-01, PNorm = 1.9296, GNorm = 12.7343, lr_0 = 7.5134e-04
Validation auc = 0.632394
Epoch 175
Validation auc = 0.637089
Epoch 176
Validation auc = 0.642723
Epoch 177
Validation auc = 0.645070
Epoch 178
Validation auc = 0.644601
Epoch 179
Loss = 5.0140e-01, PNorm = 1.9431, GNorm = 5.5699, lr_0 = 7.4492e-04
Validation auc = 0.641315
Epoch 180
Validation auc = 0.638498
Epoch 181
Validation auc = 0.627700
Epoch 182
Validation auc = 0.623474
Epoch 183
Validation auc = 0.623474
Epoch 184
Loss = 4.6924e-01, PNorm = 1.9581, GNorm = 11.8972, lr_0 = 7.3855e-04
Validation auc = 0.636620
Epoch 185
Validation auc = 0.645070
Epoch 186
Validation auc = 0.646009
Epoch 187
Validation auc = 0.638498
Epoch 188
Validation auc = 0.624883
Epoch 189
Loss = 5.4845e-01, PNorm = 1.9744, GNorm = 7.4787, lr_0 = 7.3224e-04
Validation auc = 0.611737
Epoch 190
Validation auc = 0.620657
Epoch 191
Validation auc = 0.635211
Epoch 192
Validation auc = 0.636150
Epoch 193
Validation auc = 0.634272
Epoch 194
Loss = 4.1914e-01, PNorm = 1.9920, GNorm = 1.6382, lr_0 = 7.2598e-04
Validation auc = 0.627700
Epoch 195
Validation auc = 0.605634
Epoch 196
Validation auc = 0.611268
Epoch 197
Validation auc = 0.630516
Epoch 198
Validation auc = 0.631925
Epoch 199
Loss = 5.2276e-01, PNorm = 2.0118, GNorm = 9.1670, lr_0 = 7.1977e-04
Validation auc = 0.632864
Epoch 200
Validation auc = 0.630516
Epoch 201
Validation auc = 0.619249
Epoch 202
Validation auc = 0.615023
Epoch 203
Validation auc = 0.623005
Epoch 204
Loss = 4.7839e-01, PNorm = 2.0292, GNorm = 3.7737, lr_0 = 7.1362e-04
Validation auc = 0.628638
Epoch 205
Validation auc = 0.630516
Epoch 206
Validation auc = 0.630047
Epoch 207
Validation auc = 0.626291
Epoch 208
Validation auc = 0.617371
Epoch 209
Loss = 3.9895e-01, PNorm = 2.0454, GNorm = 2.0530, lr_0 = 7.0752e-04
Validation auc = 0.614085
Epoch 210
Validation auc = 0.616432
Epoch 211
Validation auc = 0.623474
Epoch 212
Validation auc = 0.627230
Epoch 213
Validation auc = 0.627230
Epoch 214
Loss = 3.8763e-01, PNorm = 2.0601, GNorm = 3.6068, lr_0 = 7.0147e-04
Validation auc = 0.626761
Epoch 215
Validation auc = 0.618310
Epoch 216
Validation auc = 0.611737
Epoch 217
Validation auc = 0.616901
Epoch 218
Validation auc = 0.627700
Epoch 219
Loss = 4.4816e-01, PNorm = 2.0762, GNorm = 7.5172, lr_0 = 6.9548e-04
Validation auc = 0.628169
Epoch 220
Validation auc = 0.626761
Epoch 221
Validation auc = 0.623005
Epoch 222
Validation auc = 0.607981
Epoch 223
Validation auc = 0.592488
Epoch 224
Loss = 4.9433e-01, PNorm = 2.0915, GNorm = 11.7102, lr_0 = 6.8953e-04
Validation auc = 0.613146
Epoch 225
Validation auc = 0.625822
Epoch 226
Validation auc = 0.628169
Epoch 227
Validation auc = 0.626291
Epoch 228
Validation auc = 0.620657
Epoch 229
Loss = 4.2976e-01, PNorm = 2.1075, GNorm = 5.8313, lr_0 = 6.8364e-04
Validation auc = 0.600469
Epoch 230
Validation auc = 0.604225
Epoch 231
Validation auc = 0.613615
Epoch 232
Validation auc = 0.617840
Epoch 233
Validation auc = 0.619718
Epoch 234
Loss = 4.6041e-01, PNorm = 2.1195, GNorm = 11.5113, lr_0 = 6.7779e-04
Validation auc = 0.615962
Epoch 235
Validation auc = 0.607981
Epoch 236
Validation auc = 0.602817
Epoch 237
Validation auc = 0.608920
Epoch 238
Validation auc = 0.612207
Epoch 239
Loss = 5.3084e-01, PNorm = 2.1310, GNorm = 2.6874, lr_0 = 6.7200e-04
Validation auc = 0.616432
Epoch 240
Validation auc = 0.617371
Epoch 241
Validation auc = 0.615493
Epoch 242
Validation auc = 0.619718
Epoch 243
Validation auc = 0.624413
Epoch 244
Loss = 4.0250e-01, PNorm = 2.1435, GNorm = 3.3085, lr_0 = 6.6625e-04
Validation auc = 0.625352
Epoch 245
Validation auc = 0.618779
Epoch 246
Validation auc = 0.627700
Epoch 247
Validation auc = 0.632394
Epoch 248
Validation auc = 0.631455
Epoch 249
Loss = 4.5627e-01, PNorm = 2.1566, GNorm = 6.6590, lr_0 = 6.6056e-04
Validation auc = 0.633333
Epoch 250
Validation auc = 0.630047
Epoch 251
Validation auc = 0.624413
Epoch 252
Validation auc = 0.619249
Epoch 253
Validation auc = 0.618310
Epoch 254
Loss = 4.6079e-01, PNorm = 2.1699, GNorm = 8.4167, lr_0 = 6.5491e-04
Validation auc = 0.619718
Epoch 255
Validation auc = 0.625352
Epoch 256
Validation auc = 0.632864
Epoch 257
Validation auc = 0.632394
Epoch 258
Validation auc = 0.633333
Epoch 259
Loss = 4.3186e-01, PNorm = 2.1855, GNorm = 5.6929, lr_0 = 6.4931e-04
Validation auc = 0.625352
Epoch 260
Validation auc = 0.615493
Epoch 261
Validation auc = 0.610798
Epoch 262
Validation auc = 0.612676
Epoch 263
Validation auc = 0.619249
Epoch 264
Loss = 4.5001e-01, PNorm = 2.1993, GNorm = 2.1289, lr_0 = 6.4376e-04
Validation auc = 0.629577
Epoch 265
Validation auc = 0.630047
Epoch 266
Validation auc = 0.629108
Epoch 267
Validation auc = 0.615023
Epoch 268
Validation auc = 0.612207
Epoch 269
Loss = 4.6391e-01, PNorm = 2.2132, GNorm = 14.4515, lr_0 = 6.3826e-04
Validation auc = 0.613146
Epoch 270
Validation auc = 0.621127
Epoch 271
Validation auc = 0.622535
Epoch 272
Validation auc = 0.620657
Epoch 273
Validation auc = 0.616901
Epoch 274
Loss = 4.3740e-01, PNorm = 2.2273, GNorm = 1.9484, lr_0 = 6.3280e-04
Validation auc = 0.615493
Epoch 275
Validation auc = 0.610798
Epoch 276
Validation auc = 0.610329
Epoch 277
Validation auc = 0.609859
Epoch 278
Validation auc = 0.612676
Epoch 279
Loss = 4.6897e-01, PNorm = 2.2417, GNorm = 1.5468, lr_0 = 6.2739e-04
Validation auc = 0.615493
Epoch 280
Validation auc = 0.616432
Epoch 281
Validation auc = 0.614554
Epoch 282
Validation auc = 0.611737
Epoch 283
Validation auc = 0.607981
Epoch 284
Loss = 3.4064e-01, PNorm = 2.2553, GNorm = 2.4138, lr_0 = 6.2203e-04
Validation auc = 0.611737
Epoch 285
Validation auc = 0.612207
Epoch 286
Validation auc = 0.618310
Epoch 287
Validation auc = 0.622066
Epoch 288
Validation auc = 0.623005
Epoch 289
Loss = 4.2598e-01, PNorm = 2.2688, GNorm = 1.8360, lr_0 = 6.1671e-04
Validation auc = 0.619249
Epoch 290
Validation auc = 0.615493
Epoch 291
Validation auc = 0.614085
Epoch 292
Validation auc = 0.611268
Epoch 293
Validation auc = 0.601878
Epoch 294
Loss = 4.4504e-01, PNorm = 2.2811, GNorm = 2.6127, lr_0 = 6.1144e-04
Validation auc = 0.604695
Epoch 295
Validation auc = 0.607512
Epoch 296
Validation auc = 0.615962
Epoch 297
Validation auc = 0.622535
Epoch 298
Validation auc = 0.624413
Epoch 299
Loss = 4.7429e-01, PNorm = 2.2941, GNorm = 3.8363, lr_0 = 6.0621e-04
Validation auc = 0.623944
Model 0 best validation auc = 0.662441 on epoch 53
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test auc = 0.771824
Ensemble test auc = 0.771824
10-fold cross validation
	Seed 0 ==> test auc = 0.757977
	Seed 1 ==> test auc = 0.762191
	Seed 2 ==> test auc = 0.738110
	Seed 3 ==> test auc = 0.749548
	Seed 4 ==> test auc = 0.748344
	Seed 5 ==> test auc = 0.763998
	Seed 6 ==> test auc = 0.763396
	Seed 7 ==> test auc = 0.738712
	Seed 8 ==> test auc = 0.737508
	Seed 9 ==> test auc = 0.771824
Overall test auc = 0.753161 +/- 0.011798
Elapsed time = 0:03:12
